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Journal articles on the topic 'In silico GC/MS data'

Author: Grafiati

Published: 5 June 2025

Last updated: 2 August 2025

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1

Abdelmigid, Hala M., Mohammed Baz, Mohamed A. AlZain, et al. "A Novel Generative Adversarial Network Model Based on GC-MS Analysis for the Classification of Taif Rose." Applied Sciences 13, no. 5 (2023): 3052. http://dx.doi.org/10.3390/app13053052.

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Rose oil production is believed to be dependent on only a few genotypes of the famous rose Rosa damascena. The aim of this study was to develop a novel GC-MS fingerprint based on the need to expand the genetic resources of oil-bearing rose for industrial cultivation in the Taif region (Saudi Arabia). Gas chromatography-mass spectrometry (GC-MS) is a widely used analytical technique for determining the volatile composition of distilled rose oil from flower data. Because biosample availability, prohibitive costs, and ethical concerns limit observations in agricultural research, we aimed to enhan

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Rizvi, Syed Nabil Raza, Samina Afzal, Kashif-ur-Rehman Khan, et al. "Chemical Characterisation, Antidiabetic, Antibacterial, and In Silico Studies for Different Extracts of Haloxylon stocksii (Boiss.) Benth: A Promising Halophyte." Molecules 28, no. 9 (2023): 3847. http://dx.doi.org/10.3390/molecules28093847.

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The objective of the study is to evaluate the chemical characterisation, and biological and in silico potential of Haloxylon stocksii (Boiss.) Benth, an important halophyte commonly used in traditional medicine. The research focuses on the roots and aerial parts of the plant and extracts them using two solvents: methanol and dichloromethane. Chemical characterisation of the extracts was carried out using total phenolic contents quantification, GC-MS analysis, and LC-MS screening. The results exhibited that the aerial parts of the plant have significantly higher total phenolic content than the

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M, Govindappa, Channabasava, Ritu Pawar, Chandrasekhar Srinivasa, Chandan Shivamallu, and Manoj-Kumar Arthikala. "Endophytic Fungi Penicillium species BCt Phytochemicals Inhibit Replication of Enzymes of Human Immuno-deficiency Virus 1 in in vitro and in silico Studies." International Journal of Pharmaceutical Sciences and Nanotechnology 14, no. 5 (2021): 5624–33. http://dx.doi.org/10.37285/ijpsn.2021.14.5.6.

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 The present investigation was aimed to know the coumarins in the methanol extract of endophytic fungi, Penicillium species BCt isolated from Calophyllum tomentosum bark tissues using qualitative and GC-MS analysis. The endophytic extract was evaluated for anti-HIV activity on three replicating enzymes in vitro and in silico. The methanol extract of Penicillium species confirmed the presence of coumarins in four qualitative methods and yielded four different types of coumarins in GC-MS. In GC-MS analysis, totally seven different phytochemicals were identified based on retention time and

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Fitriani, Sonia, Diky Setya Diningrat, Ayu Nirmala Sari, Novita Sari Harahap, and Kusdianti Kusdianti. "Aktivitas Biologis Minyak Esensial Daun dan Biji Jamblang (Syzygium cumini) Dan Potensinya Sebagai Antivirus SARS-CoV-2 Secara In Silico." Kalwedo Sains (KASA) 4, no. 1 (2023): 17–30. http://dx.doi.org/10.30598/kasav4i1p17-30.

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Penelitian ini bertujuan untuk mengetahui potensi senyawa antivirus SARS-CoV-2 dari minyak esensial daun dan biji Jamblang (Syzygium cumini) beserta mekanisme antivirusnya terhadap SARS-CoV-2 dengan pendekatan in silico. Minyak daun dan biji jamblang diperoleh melalui proses destilasi. Minyak hasil destilasi kemudian di analisis menggunakan Gas Chromatography Mass Spectophotometer (GC-MS). Hasil analisis GCMS dievaluasi meggunakan program MASSLAB. Data yang diperoleh dari alat GCMS kemudian dianalisis lanjut menggunakan software PubChem NCBI database (https://pubchem.ncbi.nlm.nih.gov/) dan PAS

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Kumar, D. Senthil, D. Karthikeyan, and Biswabara Roy. "In silico, ADMET and Docking Analysis for the Compounds of Chloroform Extract of Tinospora cardifolia (Wild.) Identified by GC-MS and Spectral Analysis for Antidiabetic and Anti-Inflammatory Activity." Asian Journal of Chemistry 34, no. 2 (2022): 342–54. http://dx.doi.org/10.14233/ajchem.2022.23521.

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The present study was aimed to phytochemical and GC-MS analysis for chloroform extract of Tinospora cardifolia. The structure of the compounds was further confirmed by UV-spectroscopy and FTIR study. The in silico study like molecular, physico-chemical and drug likeliness property was carried out by computational approaches for the identified molecules. Further toxicity potential and pharmacokinetic profile were also determined. The study was carried out using OSIRIS data warrior and Swiss ADME tools. The docking analysis was carried out for the antidiabetic and anti-inflammatory profiles. The

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Maulydia, Nur Balqis, Khairan Khairan, Trina Ekawati Tallei, and Rinaldi Idroes. "Metabolomic profiling and anti-inflammatory activity of Blumea balsamifera: Insights from in silico and in vitro studies." Pharmacia 72 (June 6, 2025): 1–15. https://doi.org/10.3897/pharmacia.72.e146995.

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Blumea balsamifera is a medicinal plant with recognized anti-inflammatory properties. This study employed both LC-HRMS and GC-MS to comprehensively profile its ethanolic extract. Distinct analytical objectives were pursued: LC-HRMS was used for untargeted metabolomic profiling, identifying 134 bioactive compounds, including fatty acyls and flavonoids. GC-MS, in contrast, focused on detecting volatile constituents, which resulted in the identification of proximadiol, a major sesquiterpenoid. Proximadiol was detected in B. balsamifera from the Ie-Jue geothermal area and confirmed by both analyti

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Khammee, Thongchai, Amornmart Jaratrungtawee, and Mayoso Kuno. "GAS CHROMATOGRAPHY–MASS SPECTROMETRY ANALYSIS, IN VITRO ACTIVITIES, AND IN SILICO MOLECULAR DOCKING OF MAJOR COMPONENTS OF MICHELIA ALBA DC ESSENTIAL OIL AND SCENTED EXTRACTS." Asian Journal of Pharmaceutical and Clinical Research 11, no. 12 (2018): 499. http://dx.doi.org/10.22159/ajpcr.2018.v11i12.29043.

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Objective: The essential oil and scented extracts of Michelia alba DC. were analyzed by gas chromatography–mass spectrometry (GC–MS) and investigated for antidiabetic activities in vitro and in silico.Methods: The identification of steam distilled essential oil and scented extracts of M. alba was performed by GC–MS on the Agilent 7890A chromatograph couple with GC-7000 Mass Triple Quadrupole. The extractions have been evaluated the antidiabetic activities by alpha-amylase (α-amylase) assay using starch as substrates. In addition, computational molecular docking analysis of significant componen

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Murugesu, Suganya, Zalikha Ibrahim, Qamar-Uddin Ahmed та ін. "Characterization of α-Glucosidase Inhibitors from Clinacanthus nutans Lindau Leaves by Gas Chromatography-Mass Spectrometry-Based Metabolomics and Molecular Docking Simulation". Molecules 23, № 9 (2018): 2402. http://dx.doi.org/10.3390/molecules23092402.

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Background: Clinacanthus nutans (C. nutans) is an Acanthaceae herbal shrub traditionally consumed to treat various diseases including diabetes in Malaysia. This study was designed to evaluate the α-glucosidase inhibitory activity of C. nutans leaves extracts, and to identify the metabolites responsible for the bioactivity. Methods: Crude extract obtained from the dried leaves using 80% methanolic solution was further partitioned using different polarity solvents. The resultant extracts were investigated for their α-glucosidase inhibitory potential followed by metabolites profiling using the ga

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Seel, Christina, Ivan Kahwa, Hilda Ikiriza, et al. "Metabolic Profiling of Conyza sumatrensis (Retz.) E. Walker from Lugazi, Uganda." Applied Sciences 15, no. 10 (2025): 5580. https://doi.org/10.3390/app15105580.

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Conyza sumatrensis is a plant of the Asteraceae family widespread in the tropical and subtropical regions of all continents. The plant is applied in folk medicine to treat malaria and helminth infections as well as other diseases. In Uganda, for example, the plant is traditionally used against ectoparasites and for wound healing. In this work, we describe a comprehensive analytical approach to investigate the metabolic profile of C. sumatrensis supported by database-assisted annotation and in silico techniques. The study aimed to analyze the metabolic profile of C. sumatrensis using multiple a

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Roy, Biswabara, Sandip Sen, D. Senthil Kumar та N. Kannappan. "PPARγ and COX1 Inhibition of Linoleic Acid as Potential Bioactive Molecule in Aqueous Extract of Tinospora cordifolia (Wild.): A in silico based Approach". Asian Journal of Chemistry 36, № 12 (2024): 2790–800. https://doi.org/10.14233/ajchem.2024.32598.

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In this work, the ethyl acetate extract of Tinospora cardifolia was analyzed using GC-MS and phytochemical analysis. The FTIR analysis and UV spectroscopy were used to further validate the structures of the isolated compounds. For the selected compounds, the computational methods were used to conduct an in silico analysis on their molecular, physico-chemical and druglikeliness properties. Moreover, the pharmacokinetic profile and additional toxicity potential were ascertained. Swiss ADME tools and OSIRIS data warrior were used in the investigation. The docking experiment was used to examine th

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Kumar, D. Senthil, D. Karthikeyan, and Biswabara Roy. "Identification of Antidiabetic and Anti-inflammatory Potential Compounds of Ethylacetate Extract of Tinospora cardifolia (Wild) Identified by GC-MS and Spectral Analysis: A Computational Approach." Asian Journal of Chemistry 34, no. 6 (2022): 1401–12. http://dx.doi.org/10.14233/ajchem.2022.23624.

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The present study was aimed to the phytochemical and GC-MS analysis for ethyl acetate extract of Tinospora cardifolia. The structure of the compounds was further confirmed by UV-spectroscopy and FTIR study. The in silico study like molecular, physico-chemical and drug likeliness property was carried out by computational approaches for the identified molecules. Further toxicity potential and pharmacokinetic profile were also determined. The study was carried out using OSIRIS data warrior and Swiss ADME tools. The docking analysis was carried out for the antidiabetic and anti-inflammatory profil

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Mba, O.J, D.L Ajaghaku, B.O Ogbonna, et al. "GC-MS And Molecular Docking Studies Of Crude Extract And Fraction Of Napoleonae Imperialis As A Potent Antidiabetic Compound." INTERNATIONAL JOURNAL OF HEALTH & MEDICAL RESEARCH 03, no. 06 (2024): 374–89. https://doi.org/10.5281/zenodo.12087446.

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Background: Peroxisome proliferator activated receptor gamma (PPAR-γ) agonists are beneficial in the treatment of diabetes by stimulating insulin sensitivity and antagonizing hepatic gluconeogenesis.Objective: The aim of this study was to investigate the antidiabetic effect of phytocompounds synthesized from crude extract and fraction of Napoleonae imperialis, using GC-MS analysis and molecular docking studies.Methods: Crude extract and fraction from N. imperialis were subjected to gas chromatography mass spectrometry (GC-MS) for identification of bioactive compounds in the plant and mol

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Swarna Bharathi D and Boopathy Raja A. "In Silico Studies On Colon Cancer Against Hexadecane, Hexadecanoic Acid Methyl Ester And Quinoline, 1,2-Dihydro-2,2,4-Trimethyl Compounds From Brown Seaweed." International Journal of Research in Pharmaceutical Sciences 11, no. 2 (2020): 1927–35. http://dx.doi.org/10.26452/ijrps.v11i2.2110.

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The main objective of this was to evaluate the potential drug for treating colon cancer and compound must be extracted from natural source especially in seaweed. The above mentioned compounds taken from GC-MS studies of Dictyotabartayresiana. There are more number of compounds present in GC-MS analysis but hexadecane, hexadecanoic acid methyl ester and quinoline, 1,2-dihydro-2,2,4-trimethyl compounds have shown best acivities compared to others that proven in previous research. NIST and SDBS databases are helps to draw the compound structure, name, fragments, molecular weight, chemical formula

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Okoli, Bamidele J., Wafa Ali Eltayb, Gideon A. Gyebi, et al. "In Silico Study and Excito-Repellent Activity of Vitex negundo L. Essential Oil against Anopheles gambiae." Applied Sciences 12, no. 15 (2022): 7500. http://dx.doi.org/10.3390/app12157500.

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(1) Background: Essential oil from Vitex negundo is known to have repellent and insecticidal properties toward the Anopheles gambiae and this is linked to its monoterpene and sesquiterpene content. In this work, an effort is made to delineate the constitution of V. negundo essential oil (VNEO) and their interaction with odorant-binding proteins (OBPs) of A. gambiae and hence access its repellent efficiency as cost-effective and safer malaria vector control alternatives. (2) Methods: Anopheles species authentication was performed by genomic DNA analysis and was subjected to behavioral analysis.

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Khan, Muhammad Zahid, Abul Kalam Azad, Saleem Jan, et al. "An Experimental and Computational Analysis of Plant Compounds from Whole Urtica dioica L. Plant’s Essential Oil for Antioxidant and Antibacterial Activities." Metabolites 13, no. 4 (2023): 502. http://dx.doi.org/10.3390/metabo13040502.

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As the Urtica dioica L whole plant’s essential oil has presented significant multiple activities, it was therefore evaluated using the GC–MS technique. This essential oil was investigated for its antioxidant, phytotoxic, and antibacterial activities in vitro. The GC–MS analysis data assisted in the identification of various constituents. The study of the essential oil of U. dioica showed potential antioxidant effects and antibacterial activity against the selected pathogens Escherichia coli -ATCC 9837 (E. coli), Bacillus subtilis-ATCC 6633 (B. subtilis), Staphylococcus aureus-ATCC6538 (S. aure

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Costa, Márcio Tavares, Aline da Silva Goulart, Jefferson de Jesus Soares, et al. "Antioxidant and toxicological potential of the Golden trumpet hydroalcoholic stem bark extract." Research, Society and Development 9, no. 4 (2020): e122942936. http://dx.doi.org/10.33448/rsd-v9i4.2936.

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Handroanthus chrysotrichus is a tree of the Bignoniaceae family known as golden trumpet that is distributed throughout Northeast, Southeast and South Brazil. Its flowers, stem and bark are used for medicinal purposes in the treatment of cardiovascular and immune system diseases. This study aims to evaluate the phytochemical profile, biological activity spectrum, antioxidant capacity and toxicological potential of H. chrysotrichus stem bark extract. Hydroethanolic extract was obtained by percolation and lyophilized. Compounds present in the extract were analyzed by colorimetric methods and by G

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Ak Sakallı, Ezgi, Kerem Teralı, Ayşe Esra Karadağ, et al. "In vitro and in silico Evaluation of ACE2 and LOX Inhibitory Activity of Eucalyptus Essential Oils, 1,8-Cineole, and Citronellal." Natural Product Communications 17, no. 6 (2022): 1934578X2211094. http://dx.doi.org/10.1177/1934578x221109409.

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Eucalyptus essential oils are well-known and used especially in upper respiratory tract pathologies or diseases as herbal drug preparations. In the present study, the in vitro angiotensin-converting enzyme 2 (ACE2) and lipoxygenase (LOX) enzyme inhibitory potentials of commercial Eucalyptus globulus Labill. and Eucalyptus citriodora Hook. essential oils were evaluated for their potential anti-coronavirus disease 2019 (COVID-19), and anti-inflammatory effects. In addition, the major components, 1,8-cineole and citronellal, were evaluated for their ability to bind at the active site of either hu

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Nipun, Tanzina, Alfi Khatib, Zalikha Ibrahim, et al. "GC-MS- and NMR-Based Metabolomics and Molecular Docking Reveal the Potential Alpha-Glucosidase Inhibitors from Psychotria malayana Jack Leaves." Pharmaceuticals 14, no. 10 (2021): 978. http://dx.doi.org/10.3390/ph14100978.

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Psychotria malayana Jack leaf, known in Indonesia as “daun salung”, is traditionally used for the treatment of diabetes and other diseases. Despite its potential, the phytochemical study related to its anti-diabetic activity is still lacking. Thus, this study aimed to identify putative inhibitors of α-glucosidase, a prominent enzyme contributing to diabetes type 2 in P. malayana leaf extract using gas chromatography-mass spectrometry (GC-MS)- and nuclear magnetic resonance (NMR)-based metabolomics, and to investigate the molecular interaction between those inhibitors and the enzyme through in

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S., Geethalakshmi. "In Silico anticancer analysis of compounds from Ludwigia perennis." International Journal of Biosciences (IJB) 24, no. 3 (2024): 212–22. https://doi.org/10.12692/ijb/24.3.212-222.

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Cancer related deaths has been on an increase world-wide and necessitates urgent action to investigate anticancer treatments. Natural substances are likely to be a viable source. In this study, 18 phytochemicals were identified using GC-MS analysis after a phytochemical examination of a chloroform root extract of <em>Ludwigia perennis</em>. Protein Data Bank accession number 4GIZ was used to attach these phytochemicals onto the E6 protein. While 18 identified phytochemicals were docked with cervical cancer proteins, six compounds mainly showed higher binding affinity. The binding affinity

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N, Mishra D., Gomare K. S, and Sheelwant S. V. "GC-MS Analysis and Phytochemical Screening of Indigofera tinctoria (Linn.) Leaf Extract Characterizing its Medicinal Use." International Journal of Ayurvedic Medicine 11, no. 2 (2020): 289–99. http://dx.doi.org/10.47552/ijam.v11i2.1540.

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Indigofera tinctoria (Linn.), a perennial shrub belongs to the family Fabaceae (Leguminosae) is well known in Indian system of medicines for its traditional uses. The present study was carried to find out the possible bioactive components in the leaves of this plant in ethanol extract by Gas Chromatography-Mass Spectrometry (GC-MS) analysis and the therapeutic uses of each compound as per PASS and other database. The mass spectra of the extract found compounds that were matched with the National Institute of Standards and Technology (NIST version 5.7.1) library database. The GC-MS study observ

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Kankara, Idris Aliyu, Akos Noel Ibrahim, and Emmanuel Onoja. "Bioavailability, Pharmacokinetics, Drug-likeness and Toxicity Predictions of Hexane Fraction of Catunaregam nilotica (STAPF) Root-bark Extract Using Swiss ADME and PRO TOX II." Asian Journal of Research in Medical and Pharmaceutical Sciences 14, no. 2 (2025): 26–35. https://doi.org/10.9734/ajrimps/2025/v14i2303.

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Plant-based products are recognized as sources of therapeutic agents. Catunaregam nilotica, traditionally used in medicine, contains bioactive compounds that warrant further investigation. This study predicted the physicochemical, pharmacokinetics and toxicological properties of compounds identified from the n-Hexane fraction of Catunaregam nilotica root-bark extract using In-silico tools. Components of the n-Hexane fraction were identified using GS-MS analysis. Online server SwissADME was employed for physicochemical and pharmacokinetics predictions of the identified compounds, while ProTox-3

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Beniaich, Ghada, Ouattar Hafsa, Imane Maliki, et al. "GC-MS Characterization, In Vitro Antioxidant, Antimicrobial, and In Silico NADPH Oxidase Inhibition Studies of Anvillea radiata Essential Oils." Horticulturae 8, no. 10 (2022): 886. http://dx.doi.org/10.3390/horticulturae8100886.

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Anvillea radiata is a medicinal plant that has been used in traditional phytotherapy in North Africa as a treatment for various illnesses. In this study, we aim to explore the antioxidant, antifungal, and antibacterial effects of essential oils of Anvillea radiata (EOAR) collected in Morocco. EOAR was extracted by the hydrodistillation method, and the phytochemical identification was carried out by gas chromatography-Mass Spectrometry (GC/MS). The antioxidant capacity was evaluated by the 2.2-diphenyl-1-picrylhydrazyl (DPPH) method, ferricyanide method (FRAP) as well as total antioxidant capac

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Velmurugan, Aravinth, Keerthana Chandramohan, Ganeshan Thamizhselvan, et al. "Phytochemical Study, Evaluation of Antihelminthic Potential and In silico Screening for Breast Cancer Using Mimosa pudica Linn." Journal of Pharmaceutical Research International 36, no. 6 (2024): 135–43. http://dx.doi.org/10.9734/jpri/2024/v36i67529.

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Breast Cancer is a major health concern in India, where it is highly lethal for women because of unchecked cell proliferation and metastasis, which are frequently caused by interactions between the Estrogen Receptor Alpha and other receptors. Even though they work well, synthetic Anthelmintics come with dangers to the health of both humans and animals. Therefore, creating effective and safe Anthelmintics from plant sources is our main goal. We extracted Mimosa pudica leaves with ethanol using a Soxhlet system, and after concentration, we examined the extract using GC-MS, FTIR, and UV technique

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Sathish Muthukrishnan, Arumugam Manickam, Raja Prakasham, and Surendirakumar Kannaiah. "IN SILICO STUDIES OF BYTTNERIA HERBACEA Roxb. BIOACTIVE COMPOUNDS AGAINST ANTI-INFLAMMATORY (COX-1) PROTEIN." Journal of microbiology, biotechnology and food sciences 13, no. 5 (2024): e10249. http://dx.doi.org/10.55251/jmbfs.10249.

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The present study explored the potential of Byttneria herbacea Roxb. against inflammatory disease by conducting molecular docking studies. The SwissADME tool was utilized to perform a drug-likeness study, which was then followed by molecular docking using the AutoDock 4.2 software. In silico, GC-MS research identified 21 molecules, subsequently evaluated for drug-likeness properties. Based on the ADME analysis, six compounds were recognized as superior compounds. The docking analysis of these six molecules was performed with Autodock 4.2. Finally, two compounds were shown to be effective again

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Vieira, Natália Carolina, Patrícia Cardoso Cortelo, and Ian Castro-Gamboa. "Rapid qualitative profiling of metabolites present in Fusarium solani, a rhizospheric fungus derived from Senna spectabilis, using GC/MS and UPLC-QTOF/MSE techniques assisted by UNIFI information system." European Journal of Mass Spectrometry 26, no. 4 (2020): 281–91. http://dx.doi.org/10.1177/1469066720922424.

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Fungi are an important source of natural products found in a variety of plant species. A wide range of methods for the detection of metabolites present in fungi have been reported in the literature. The search for methodologies that allow the rapid detection of compounds present in crude extracts is crucial to enable the metabolite annotation doing a qualitative analysis of the complex matrix. Mass spectrometry is an important ally when it comes to in silico detection of previously reported metabolites. In this work, the ethyl acetate extract of Fusarium solani was analyzed by gas chromatograp

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Rechek, Habiba, Ammar Haouat, Kaouther Hamaidia, et al. "Chemical Composition and Antioxidant, Anti-Inflammatory, and Enzyme Inhibitory Activities of an Endemic Species from Southern Algeria: Warionia saharae." Molecules 26, no. 17 (2021): 5257. http://dx.doi.org/10.3390/molecules26175257.

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Warionia saharae Benth. & Coss. (Asteraceae) is an endemic species of North Africa naturally grown in the southwest of the Algerian Sahara. In the present study, this species’ hydromethanolic leaf extract was investigated for its phenolic profile characterized by ultra-high-performance liquid chromatography coupled with a diode array detector and an electrospray mass spectrometer (UHPLC-DAD-ESI/MS). Additionally, the chemical composition of W. saharae was analyzed by gas chromatography–mass spectrometry, and its antioxidant potential was assessed through five in vitro tests: DPPH● scavengi

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Sharma, Rahul Kumar, Shabana Bibi, Hitesh Chopra, et al. "In Silico and In Vitro Screening Constituents of Eclipta alba Leaf Extract to Reveal Antimicrobial Potential." Evidence-Based Complementary and Alternative Medicine 2022 (August 17, 2022): 1–14. http://dx.doi.org/10.1155/2022/3290790.

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Phytochemicals have been shown to possess multiple bioactives and have been reported to showcase many medicinal effects. A similar kind of evaluation of phytoconstituents for their antimicrobial action has been reported, based on in vitro and in silico data. The goal of the research was to explore bioactive phytoconstituents of Eclipta alba leaf for antimicrobial activity. The antimicrobial activity was validated by both molecular docking and antimicrobial assay. Bioactive metabolites were identified using GC-MS. The antimicrobial and antimycobacterial activity of Eclipta alba leaves was inves

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Sandner, Daniel, Ulrich Krings, and Ralf G. Berger. "Volatiles from Cinnamomum cassia buds." Zeitschrift für Naturforschung C 73, no. 1-2 (2018): 67–75. http://dx.doi.org/10.1515/znc-2017-0087.

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AbstractWhile the chemical composition of leaf and stem bark essential oils of the Chinese cinnamon,Cinnamomum cassia(L.) J. Presl, has been well investigated, little is known about the volatilom of its buds, which appeared recently on German markets. Soxhlet extracts of the commercial samples were prepared, fractionated using silica gel and characterised by gas chromatography-flame ionisation detector (GC-FID) for semi-quantification, by gas chromatography-mass spectrometry (GC-MS) for identification and by GC-FID/olfactometry for sensory evaluation. Cinnamaldehyde was the most abundant compo

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Zargar, Seema, Tanveer A. Wani, and Syed Rizwan Ahamad. "An Insight into Wheat Germ Oil Nutrition, Identification of Its Bioactive Constituents and Computer-Aided Multidimensional Data Analysis of Its Potential Anti-Inflammatory Effect Via Molecular Connections." Life 13, no. 2 (2023): 526. http://dx.doi.org/10.3390/life13020526.

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Wheat germ oil (WGO) is the richest source of unexplored antioxidants and anti-inflammatory compounds. In this study, we identified the constituents of WGO by gas chromatography–mass spectrometry (GC-MS). The physicochemical and pharmacokinetic behaviors were evaluated for the top 12 constituents with the common target FABP4. Three fatty acids with significant anti-inflammatory activity were evaluated for their interaction with FABP4 by molecular docking. The molecular mechanisms involved in anti-inflammatory responses were analyzed by various in- silico analytical tools and multidimensional d

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Novakovic, Miroslav, Danka Bukvicki, Vlatka Vajs, et al. "Microbial Transformation of Calamintha glandulosa Essential Oil by Aspergillus niger." Natural Product Communications 13, no. 4 (2018): 1934578X1801300. http://dx.doi.org/10.1177/1934578x1801300425.

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A number of potentially useful compounds with various biological activities can be obtained from plant metabolites by microorganisms. In present research, essential oil of Calamintha glandulosa was subjected to the biotransformation process by mycromicete Aspergillus niger. GC/MS analyses of the original and biotransformed essential oil have revealed six (1–6) biotransformed compounds from one of the main component-limonene and one biotransformed product (7) originating from the less abundant component-thymol. Piperitone epoxide and piperitenone epoxide, the most abundant components of the ori

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Inguglia, Luigi, Marco Chiaramonte, Vita Di Stefano, et al. "Salmo salar fish waste oil: Fatty acids composition and antibacterial activity." PeerJ 8 (June 19, 2020): e9299. http://dx.doi.org/10.7717/peerj.9299.

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Background and aims Fish by-products are generally used to produce fishmeal or fertilizers, with fish oil as a by-product. Despite their importance, fish wastes are still poorly explored and characterized and more studies are needed to reveal their potentiality. The goal of the present study was to qualitatively characterize and investigate the antimicrobial effects of the fish oil extracted from Salmo salar waste samples and to evaluate the potential use of these compounds for treating pathogen infections. Methods Salmo salar waste samples were divided in two groups: heads and soft tissues. F

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Mishra, Vartika, Sarika Tomar, Priyanka Yadav, Shraddha Vishwakarma, and Mohan Prasad Singh. "Elemental Analysis, Phytochemical Screening and Evaluation of Antioxidant, Antibacterial and Anticancer Activity of Pleurotus ostreatus through In Vitro and In Silico Approaches." Metabolites 12, no. 9 (2022): 821. http://dx.doi.org/10.3390/metabo12090821.

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Oyster mushrooms form an integral part of many diets owing to their characteristic aroma, delicious taste and nutraceutical value. In this study, we examined oyster mushrooms by direct arc optical emission spectroscopy for the presence of various biologically important elements. Furthermore, we screened phytochemicals present in Pleurotus ostreatus by applying GC-MS. Additionally, the antioxidant, antibacterial and anticancer activities of the ethanolic extract of Pleurotus ostreatus were studied. Moreover, we docked the phytochemicals and examined their binding affinities with EGFR, PR and NF

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Jualang, A. G., M. Azlinah, P. C. Lee, and S. E. How. "Antibacterials and phytochemicals investigations of Chromolaenaodorata (L.F.) King and Robinson (asteraceae) from Sabah, Malaysia." Journal of Environmental Microbiology and Toxicology 1, no. 1 (2013): 18–21. http://dx.doi.org/10.54987/jemat.v1i1.31.

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Antimicrobial properties and phytochemical constituents in leaf extract of Chromolaenaodorata was evaluated in this study. C. odorataleaves were subjected to liquid-liquid extraction by using methanol, hexane, ethyl acetate, chloroform, buthanol and water. All extract partitions were tested for antibacterial activity against five Gram positive and Gram negative bacteria by using disc diffusion method. Crude methanolic extract (CME), ethyl acetate extract (EAE) and chloroform extract (CE) showed good antibacterial properties against the tested bacterial strains. However, only the CE was further

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Gamal El-Din, Mariam I., Fadia S. Youssef, Ahmed E. Altyar, and Mohamed L. Ashour. "GC/MS Analyses of the Essential Oils Obtained from Different Jatropha Species, Their Discrimination Using Chemometric Analysis and Assessment of Their Antibacterial and Anti-Biofilm Activities." Plants 11, no. 9 (2022): 1268. http://dx.doi.org/10.3390/plants11091268.

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The essential oils of Jatropha intigrimma, J. roseae and J. gossypifolia (Euphorbiaceae) were analyzed employing GC/MS (Gas Chromatography coupled with Mass Spectrometry) analyses. A total of 95 volatile constituents were identified from J. intigrimma, J. gossypifolia and J. roseae essential oils, accounting for 91.61, 90.12, and 86.24%, respectively. Chemometric analysis using principal component analysis (PCA) based on the obtained GC data revealed the formation of three discriminant clusters due to the placement of the three Jatropha species in three different quadrants, highlighting the di

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Mandal, Suman Kalyan, Niladri Mukherjee, Anindya Sundar Ray, et al. "An ethnopharmacological approach to evaluate antiparasitic and health-promoting abilities of Pueraria tuberosa (Willd.) DC. in livestock." PLOS ONE 19, no. 7 (2024): e0305667. http://dx.doi.org/10.1371/journal.pone.0305667.

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In eastern India, the tubers of Pueraria tuberosa (Willd.) DC. are used by the ethnic communities for its wide range of medicinal and nutritional value, especially to rejuvenate livestock health and to treat helminthiasis. The study is aimed to evaluate the ethnoveterinary medicinal importance of P. tuberosa as anthelmintic, to verify its nontoxic nature and identify the most potent phytoconstituents aided by in silico molecular docking technique. Ethnomedicinal data collected from 185 informants were quantitatively analyzed employing eight quantitative indices to highlight the use diversity a

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Amina, Boudjada, Touil Ahmed, Bendif Hamdi, Bensouici Chawki, and Rhouati Salah. "PHYTOCHEMICAL CONSTITUENTS, PHENOLIC CONTENTS, AND ANTIOXIDANT ACTIVITY OF CRATAEGUS AZAROLUS EXTRACTS." Asian Journal of Pharmaceutical and Clinical Research 11, no. 4 (2018): 133. http://dx.doi.org/10.22159/ajpcr.2018.v11i4.23724.

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Objective: The aim of this study was the isolation and identification of secondary metabolites from Crataegus azarolus (L.) and the antioxidant evaluation of its extracts and compounds.Methods: The air-dried powdered parts of the plant were extracted with 70% methanol and fractionated by chloroform, ethyl acetate, and n-butanol. The n-butanol extract was separated using polyamide SC6 column and silica gel TLC. In addition, a fraction of silica gel column of the CHCl3 extract was analyzed by gas chromatography–mass spectrometer (GC–MS). The total phenolic and total flavonoid contents of CHCl3 a

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Hamed, Samira M., Walid F. Elkhatib, Hanka Brangsch, et al. "Acinetobacter baumannii Global Clone-Specific Resistomes Explored in Clinical Isolates Recovered from Egypt." Antibiotics 12, no. 7 (2023): 1149. http://dx.doi.org/10.3390/antibiotics12071149.

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Acinetobacter baumannii (A. baumannii) is a highly problematic pathogen with an enormous capacity to acquire or upregulate antibiotic drug resistance determinants. The genomic epidemiology and resistome structure of 46 A. baumannii clinical isolates were studied using whole-genome sequencing. The isolates were chosen based on reduced susceptibility to at least three classes of antimicrobial compounds and were initially identified using MALDI-TOF/MS, followed by polymerase chain reaction amplification of blaOXA-51-like genes. The susceptibility profiles were determined using a broth microdiluti

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Pedroso, Matheus Abraão Piovesan, Wemerson de Castro Oliveira, Andrei Giacchetto Felice, Sara Cristina Silva Cunha, Maria Beatriz Prior Pinto Oliveira, and Neila Silvia Pereira dos Santos Richards. "Pathogenic and Harmful Bacteria in Dairy Technology: Genomic Characterization and Its Correlation with Physicochemical Parameters of Sheep’s Cheese Sold in Southern Brazil." Fermentation 10, no. 8 (2024): 397. http://dx.doi.org/10.3390/fermentation10080397.

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The distinct microbiological and physicochemical characteristics of sheep milk enable the production of cheeses with unique organoleptic properties. The scenario of sheep cheeses in Brazil is still uncertain, lacking data and regulations. This study aims to characterize the diversity of bacterial groups with potential pathogenic and/or harmful properties to milk technology and correlate the presence of these bacteria with the physicochemical properties of sheep cheese. Additionally, it investigates the presence of virulence genes, resistance genes, and toxins in reference genomes. The main ste

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Nasution, Rani Sakila, Indang Dewata, Nofri Yuhelman, Neny Sandrawati та Arif Juliari Kusnanda. "Molecular Docking and Pharmacoinformatics Study of Bioactive Compounds in Sweet Flag (Acorus calamus L.) as Antidiabetic Agents Targeting α-Glucosidase". Jurnal Pijar Mipa 20, № 4 (2025): 598–604. https://doi.org/10.29303/jpm.v20i4.8994.

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Diabetes mellitus (DM) is a chronic metabolic disorder whose prevalence continues to rise, necessitating safer and more effective therapeutic alternatives. This study aims to explore the potential of active compounds from the calamus plant (Acorus calamus L.) as candidates for α-glucosidase enzyme inhibitors using an in silico approach. Pharmacokinetic screening, toxicity prediction, and Lipinski's Rule of Five screening were conducted to assess the pharmacological suitability of the compounds, followed by molecular docking using MOE 2022 software. The results of the study showed that several

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Clausen, Per Axel, Vivi Kofoed-Sørensen, Asger W. Nørgaard, Nicklas Mønster Sahlgren, and Keld Alstrup Jensen. "Thermogravimetry and Mass Spectrometry of Extractable Organics from Manufactured Nanomaterials for Identification of Potential Coating Components." Materials 12, no. 22 (2019): 3657. http://dx.doi.org/10.3390/ma12223657.

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Manufactured nanomaterials (MNMs) often have a surface-chemical modification in order to tailor their physicochemical properties, including also powder properties and miscibility. Surface-chemical modifications may influence the toxicological properties of the MNM, but the specific chemistry and extent are rarely described in detail in suppliers’ technical data sheets. Chemical and quantitative information on any surface-chemical treatment, coating and functionalization are required for chemicals registration in Europe. Currently there is no globally accepted and documented approach to generat

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Dinengsih, Sri, Nurdiana Nurdiana, Sri Winarsih, Bambang Raharjo, and Agustina Tri Endharti. "In silico approaches of gandarusa (Justicia gendarussa Burm. f.) potential for osteoporosis prevention via EGF pathway." Journal of Pharmacy & Pharmacognosy Research 12, no. 3 (2024): 439–52. http://dx.doi.org/10.56499/jppres23.1781_12.3.439.

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Context: On a cellular level, osteoporosis is a metabolic bone disease caused by osteoclastic bone resorption that is not offset by osteoblastic bone synthesis. This increases the risk of fractures by making bones weak and brittle. The selective inactivation of the epidermal growth factor receptor (EGFR) in osteoblast lineage cells demonstrated that EGFR promotes bone formation by increasing the number of mesenchymal progenitors. Active compounds of gandarusa (Justicia gendarussa Burm. f.) are potentially playing crucial roles in EGFR activation. Aims: To evaluate the potential of J. gendaruss

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Vinothini, K. V., K. Vijay Krishnan, S. Shervinjose, K. Kanimozhi, T. B. Taanika, and T. Siva Nandhini. "Evaluation of In-Vitro and In-Silico Study of Anti-Tubercular Activity in Senna sophera Seeds." International Journal of Current Microbiology and Applied Sciences 14, no. 2 (2025): 206–16. https://doi.org/10.20546/ijcmas.2025.1402.019.

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Tuberculosis (TB) is a serious health issue worldwide. TB continues to be the most common infectious agent-related cause of mortality worldwide. A yield of 5.25%w/w was obtained from the methanolic extract of Senna sophera seeds. Alkaloids, carbohydrates, saponins, phenolic substances, flavonoids, terpenoids, glycosides, and steroids were included in the initial phytochemical analysis of the Senna sophera seed extract in methanol. Compared to the relative concentration of Rifampicin, the Broth Microdilution Method, which was used to examine the anti-tubercular activity of Senna sophera seeds a

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Bramki, Amina, Djamila Benouchenne, Maria Michela Salvatore, et al. "In Vitro and In Silico Biological Activities Investigation of Ethyl Acetate Extract of Rubus ulmifolius Schott Leaves Collected in Algeria." Plants 13, no. 23 (2024): 3425. https://doi.org/10.3390/plants13233425.

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This investigation aimed to assess the in vitro and in silico biological properties of the ethyl acetate (EtOAc) extract obtained from leaves of Rubus ulmifolius Schott collected in Algeria. The phytochemical screening data disclosed that flavonoids, tannins, coumarins, saponins, and anthocyanins were abundant. High levels of total phenolics, total flavonoids and flavonols (523.25 ± 3.53 µg GAE/mg, 20.41 ± 1.80, and 9.62 ± 0.51 µg QE/mg respectively) were detected. Furthermore, GC-MS analysis was performed to identify low molecular weight compounds. d-(-)-Fructofuranose, gallic acid, caffeic a

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Sharma, Akshata, Punniavan Sakthiselvan, V. Karthick, et al. "Antidandruff Activity of Polyherbal (Murraya koenigii, Moringa oleifera, and Psidium guajava) Extract against Malassezia Species: In Silico Studies." Advances in Materials Science and Engineering 2022 (May 26, 2022): 1–13. http://dx.doi.org/10.1155/2022/7373942.

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Dandruff is one of the leading causes of hair fall and is commonly caused by bacterial and fungal species especially the Malassezia species. The lipolytic enzymes of the Malassezia species play an important role in obtaining lipids from the environment, and they are necessary for the growth and pathogenicity of Malassezia. Therefore, the lipases of the three most commonly (Malassezia globosa, Malassezia furfur, and Malassezia restricta) affecting Malassezia species have been taken for the In-silico studies. The three-dimensional structure of the lipase of Malassezia globosa (PDB ID: 4ZRE) was

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Snoussi, Mejdi, Emira Noumi, Hafed Hajlaoui, et al. "Phytochemical Profiling of Allium subhirsutum L. Aqueous Extract with Antioxidant, Antimicrobial, Antibiofilm, and Anti-Quorum Sensing Properties: In Vitro and In Silico Studies." Plants 11, no. 4 (2022): 495. http://dx.doi.org/10.3390/plants11040495.

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The present study was the first to evaluate the phytochemical composition, antioxidant, antimicrobial, antibiofilm, and anti-quorum sensing potential of Allium subhirsutum L. (hairy garlic) aqueous extract through in vitro and in silico studies. The phytochemical profile revealed the presence of saponins, terpenes, flavonols/flavonones, flavonoids, and fatty acids, particularly with flavonoids (231 ± 0.022 mg QE/g extract), tannins (159 ± 0.006 mg TAE/g extract), and phenols (4 ± 0.004 mg GAE/g extract). Gas chromatography–mass spectrometry (GC–MS) analysis identified 15 bioactive compounds, s

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AECOSAN-, CNA Unit of Contaminants of the National Food Centre, Isabel Santillana María, Bustos Juana, and Teresa Nieto Maria. "Prospective study of N-nitrosamines and N-nitrosatable substances in rubber and silicone teats and soothers." Revista del Comité Científico de la AESAN, no. 27 (June 1, 2018): 95–106. https://doi.org/10.5281/zenodo.4663936.

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<em>* This record is given in both English and Spanish</em> Teats and soothers for infants are usually made of rubber and silicone rubber. During the vulcanization process of rubber, nitrosatable substances can be formed which in contact with nitrates present in the saliva may lead to the formation of N-nitrosamines, chemicals considered to pose a health risk due to their carcinogenic and/or mutagenic properties. These substances are regulated at European level by Directive 93/11/EEC, transposed into the Spanish Royal Decree 1184/1994. Taking into account the lack of data available a

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Fayez, Shaimaa, Gokhan Zengin, Sara T. Al-Rashood, et al. "The Antioxidant and Enzyme Inhibitory Potential of n-Hexane-Extracted Oils Obtained from Three Egyptian Cultivars of the Golden Dewdrop Duranta erecta Linn. Supported by Their GC-MS Metabolome Analysis and Docking Studies." Antioxidants 11, no. 10 (2022): 1937. http://dx.doi.org/10.3390/antiox11101937.

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Duranta erecta Linn. has a longstanding history for use in folk remedy for several disorders. Its hydroalcoholic extract has been investigated intensely in the treatment of many ailments, but to date very few data are presented to explain the pharmacological use of its oil. In this study, the chemical profiles of the leaf oils extracted from three Egyptian Duranta erecta cultivars, namely ‘Green’, ‘Golden edge’, and ‘Variegata’ are traced using GC-MS analysis. D. erecta ‘Green’ showed predominance of vitamin E (22.7%) and thunbergol (15%) whereas D. erecta ‘Golden edge’ and ‘Variegata’ contain

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Ishaya, ZD, GY Pam, S. Joseph, and GE Ede. "Biodiesel Production from Thevetia peruviana Seed Oil using FTIR and GC-MS Techniques to Investigate the Conversion Process." Nigerian Research Journal of Engineering and Environmental Sciences 07, no. 02 (2022): 519–28. https://doi.org/10.5281/zenodo.7496658.

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<em>Biodiesel production from Thevetia peruviana seed oil was investigated using Fourier transform infrared (FTIR) and gas chromatography-mass spectrometry (GCMS) techniques. Sample seed kernels were processed using mechanical press and the oil extracted. Agilent technologies FTIR spectrophotometer was used to obtain the oil infrared spectrum. A fused silica column, filled with Elite-5MS (95% dimethylpolysiloxane 5% biphenyl, 30 m × 0.25 mm ID × 250 μm </em><em>df) on GCMS-QO2010 Shimadzu Japan equipment. The NIST library database was used to compare and identify the chemical co

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S, Sreekumar. "In silico screening and identification of leads against multi-targets of type II diabetes in Plectranthus vettiveroides." Journal of medical pharmaceutical and allied sciences 11, no. 5 (2022): 5268–82. http://dx.doi.org/10.55522/jmpas.v11i5.3957.

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Generally, phytochemicals have activity on multi-targets and such molecules have been used as effective drugs against the diseases caused by multi-factorial causation like diabetes mellitus (DM). Plectranthus vettiveroides (Jacob) N.P. Singh & B.D. Sharma has been used as a polychrest against various diseases including type II diabetes in tradition system of medicine. The present investigation aimed to validate anti-diabetic property of the root derived essential oil of P. vettiveroides and identification of leads with activity on six targets of DM through in silico method. A total of 78 p

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Jianu, Călin, Laura-Cristina Rusu, Iulia Muntean, et al. "In Vitro and In Silico Evaluation of the Antimicrobial and Antioxidant Potential of Thymus pulegioides Essential Oil." Antioxidants 11, no. 12 (2022): 2472. http://dx.doi.org/10.3390/antiox11122472.

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The study was designed to analyze and evaluate the antioxidant and antibacterial properties of the essential oils of Thymus pulegioides L. grown in Western Romania. Thymus pulegioides L. essential oil (TPEO) was extracted by steam distillation (0.71% v/w) using a Craveiro-type apparatus. GC-MS investigation of the TPEO identified 39 different compounds, representing 98.46% of total oil. Findings revealed that thymol (22.89%) is the main compound of TPEO, followed by para-cymene (14.57%), thymol methyl ether (11.19%), isothymol methyl ether (10.45%), and beta-bisabolene (9.53%). The oil exhibit

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