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Journal articles on the topic 'PASS (Prediction of Activity Spectra for Biologically Active Substances)'

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Published: 4 June 2025

Last updated: 14 July 2025

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1

Lagunin, A., A. Stepanchikova, D. Filimonov, and V. Poroikov. "PASS: prediction of activity spectra for biologically active substances." Bioinformatics 16, no. 8 (2000): 747–48. http://dx.doi.org/10.1093/bioinformatics/16.8.747.

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КЕҢЕСХАНОВА, С. Ж., Ж. Б. МУКАЖАНОВА, and М. М. ИБРАЕВА. "PREDICTION OF BIOLOGICAL ACTIVITY OF FLAVONOIDS ISOLATED FROM VERBASCUM ORIENTALE PLANT GROWING IN EASTERN KAZAKHSTAN REGION USING PASS PROGRAM." Yessenov Science Journal 49, no. 4 (2024): 55–61. https://doi.org/10.56525/oajb1571.

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Chemogenomics is a new multidisciplinary field of science, the ultimate goal of which has been studied by various authors (Caron et al., 2001; Kubini, 2006; Rognan, 2007) to establish complete correspondence between all ligands in biological objects. Chemogenomics uses methods of establishing patterns based on computer analysis of information in chemical and biological databases. The goal of creating and developing the computer program PASS (Prediction of Activity Spectrum of Substances) is to predict all types of biological activity that a chemical substance can exhibit when interacting with

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3

RANJINI, R. "Biological activity spectra of the main phytochemicals of Silybum marianum L. Gaertn. by in silico study." Journal of Medicinal and Aromatic Plant Sciences 45, no. 1 (2023): 38–45. http://dx.doi.org/10.62029/jmaps.v45i1.ranjini.

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The main objective of bioinformatics is to augment the perception of biological data. Bioinformatics gains information from computer analysis of biological practices. Biologically active principles have both pharmaceutical and adverse effects on the organisms. PASS (Prediction of Activity Spectra for Substances) software is used to estimate the general efficacy and safety of the phytochemicals. PASS simultaneously predicts several hundreds of biological activities of natural and synthetic chemical compounds. The average precision of prediction is about 90%. The extract from the seed of Silybum

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4

Ionov, N. S., M. A. Baryshnikova, E. V. Bocharov, et al. "Possibilities of in silico estimations for the development of pharmaceutical composition phytoladaptogene cytotoxic for bladder cancer cells." Biomeditsinskaya Khimiya 67, no. 3 (2021): 278–88. http://dx.doi.org/10.18097/pbmc20216703278.

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Based on the prediction of biological activity spectra for several secondary metabolites of medicinal plants using the PASS computer program and validation in vitro of the predictions results the priority direction of the pharmaceutical composition Phytoladaptogene (PLA) development was determined. PLA is a complex of structurally diverse small organic compounds including biologically active substances of phytoadaptogenes (ginsenosides from Panax ginseng, rhodionin from Rhodiola rosea and others) compiled considering previously developed pharmaceutical compositions. Two variants of the pharmac

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5

Kawsar, Sarkar Mohammad Abe, Mebarka Ouassaf, Samir Chtita, Aishi Barua Jui, and Salah Belaidi. "PASS prediction, molecular docking and pharmacokinetic studies of acyl substituted bioactive galactopyranoside esters as antibacterial agents." Macedonian Journal of Chemistry and Chemical Engineering 41, no. 1 (2022): 47–64. http://dx.doi.org/10.20450/mjcce.2022.2403.

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Currently, methyl-β-D-galactopyranoside (MDG) esters have become a focus of attention due to their promising biological and pharmacokinetic properties and could be a good choice in unraveling the global issue of pathogenic multidrug resistance. Structural modification of MDG can improve its mode of biological activity. In line with these efforts, a series of previously synthesized MDG esters were designed and evaluated by Prediction of Activity Spectra for Substances (PASS), molecular docking simulation, and pharmacokinetic depiction. Encouraging PASS activity was observed for several aliphati

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Katiyar, Deepti, Vijender Singh, and Mohammed Ali. "ISOLATION, CHARACTERIZATION AND PREDICTION OF BIOLOGICAL ACTIVITY OF TWO NEW FATTY ESTERS AND A PHENOL FROM THE HEARTWOOD OF PTEROCARPUS MARSUPIUM ROXB." International Journal of Pharmacy and Pharmaceutical Sciences 9, no. 2 (2017): 117. http://dx.doi.org/10.22159/ijpps.2017v9i2.15938.

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<p><strong>Objective: </strong>The current investigation involves the isolation, characterization and prediction of biological activity spectra of the phytoconstituents from the ethanolic extract of the heartwood of <em>Pterocarpus marsupium</em> roxb. (Fabaceae).<strong></strong></p><p><strong>Methods: </strong>The heartwood (3 kg) was extracted in alcohol by cold maceration for 21 d and the compounds were isolated by column chromatography. The compounds thus isolated were characterised and their structures were elucidated by u

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Tessema, Fekade Beshah, Yilma Hunde Gonfa, Tilahun Belayneh Asfaw, Mesfin Getachew Tadesse, and Rakesh Kumar Bachheti. "Antioxidant Activity of Flavonoids and Phenolic Acids from Dodonaea angustifolia Flower: HPLC Profile and PASS Prediction." Journal of Chemistry 2023 (March 30, 2023): 1–11. http://dx.doi.org/10.1155/2023/8315711.

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Background. Dodonaea angustifolia is a known medicinal plant across East Arica. The flower of D. angustifolia is not well investigated in terms of phytochemistry and biological activities. This study aims to investigate the presence of flavonoids and phenolic acids in the flower of D. angustifolia and its antioxidant activity. Methods. Preliminary phytochemical screening was carried out using the standard protocols. Antioxidant activity evaluation using DPPH assay and total phenol content (TPC) and total flavonoid content (TFC) determinations in the flower extract were compared with the values

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Sultana, Shahin, d. Ahad Hossain, Md Mazherul Islam, and Sarkar M. A. Kawsar. "Antifungal potential of mannopyranoside derivatives through computational and molecular docking studies against Candida albicans 1IYL and 1AI9 proteins." Current Chemistry Letters 13, no. 1 (2024): 1–14. http://dx.doi.org/10.5267/j.ccl.2023.9.004.

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Methyl α-D-mannopyranoside (MAM) is a naturally occurring carbohydrate derivative that has gained attention in drug discovery due to its potential therapeutic applications, particularly as an antifungal agent. In this study, we employed a computational approach to investigate the interactions between MAM and two Candida albicans antifungal proteins, 1IYL and 1AI9, through molecular docking simulations. Furthermore, we performed a PASS (Prediction of Activity Spectra for Substances) analysis to predict MAM potential biological activities, explored the pharmacokinetic properties and ADMET (absor

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Mardiana, Primadhanty B, Adniana N, et al. "Analisis In Silico pada VCO untuk Terapi Dermatitis Atopik." MEDICINUS 33, no. 3 (2020): 32–37. http://dx.doi.org/10.56951/medicinus.v33i3.74.

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Latar belakang: Analisis in silico digunakan pada tahap awal penelitian dalam penemuan obat baru untuk efisiensi biaya dan waktu. Virgin Coconut Oil (VCO) merupakan salah satu pilihan terapi pada kasus dermatitis atopik karena memiliki fungsi memperbaiki barrier kulit dan antiinflamasi. Tujuan: Untuk mengevaluasi kandungan VCO menggunakan analisis in silico secara komputasional pada pengobatan dermatitis atopik. Metode: Senyawa aktif Cocos nucifera yang diekstraksi dari database KNApSAcK diprediksi secara eksperimental dan dianalisis secara komputasi menggunakan Simplified Molecular-Input Line

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Chiriapkin, A. S., I. P. Kodonidi, and M. V. Larsky. "Targeted Synthesis and Analysis of Biologically Active Azomethine Derivatives of 2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide." Drug development & registration 10, no. 2 (2021): 25–31. http://dx.doi.org/10.33380/2305-2066-2021-10-2-25-31.

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Introduction. Azomethine derivatives of 2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide are acyclic precursors of biologically active compounds derived from 5,6,7,8-tetrahydro-3H-benzoteopheno[2,3-d]pyrimidine-4-one. Examples of these groups of compounds with different pharmacological properties are given in the literature, but their cytostatic effect is mainly described. These data and the preparative availability allow us to judge the prospects for further study and molecular design in a number of azomethine derivatives of 2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

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11

Kawsar, Sarkar Mohammad Abe, Mohammed Anowar Hosen, Tasneem Sultana Chowdhury, Kazi Masud Rana, Yuki Fujii, and Yasuhiro Ozeki. "Thermochemical, PASS, Molecular Docking, Drug-Likeness and In Silico ADMET Prediction of Cytidine Derivatives against HIV-1 Reverse Transcriptase." Revista de Chimie 72, no. 3 (2021): 159–78. http://dx.doi.org/10.37358/rc.21.3.8446.

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In recent, millions of people are living with the human immunodeficiency virus type 1 (HIV-1), which causes acquired immunodeficiency syndrome. HIV-1 reverse transcriptase (RT) is one of the main viral targets for HIV-1 inhibition. Pyrimidine nucleoside derivative, 3′-azido-3′-deoxythymidine (AZT) is a highly active nucleoside inhibitor of human immunodeficiency virus type 1 (HIV-1) reverse transcriptase (RT). In this work, hydroxyl (-OH) groups of cytidine structure were modified with different aliphatic and aromatic groups to get 5´-O-acyl- and 2´,3´-di-O-acyl derivatives and then employed f

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Alotaibi, Bader Saud. "Targeting Filamenting temperature-sensitive mutant Z (FtsZ) with bioactive phytoconstituents: An emerging strategy for antibacterial therapy." PLOS ONE 18, no. 8 (2023): e0290852. http://dx.doi.org/10.1371/journal.pone.0290852.

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The rise and widespread occurrence of bacterial resistance has created an evident need for novel antibacterial drugs. Filamenting temperature-sensitive mutant Z (FtsZ) is a crucial bacterial protein that forms a ring-like structure known as the Z-ring, playing a significant role in cell division. Targeting FtsZ is an effective approach for developing antibiotics that disrupt bacterial cell division and halt growth. This study aimed to use a virtual screening approach to search for bioactive phytoconstituents with the potential to inhibit FtsZ. The screening process proceeded with the filtering

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Bigdan, O. A. "Analysis of the relationship between the predicted biological activity and the chemical structure of S-derivatives of 5-(5-bromofuran-2-yl)-4R-1,2,4-triazole-3-thiols." Current issues in pharmacy and medicine: science and practice 14, no. 2 (2021): 167–72. http://dx.doi.org/10.14739/2409-2932.2021.2.231189.

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1,2,4-Triazole derivatives are actively used as components in the development of new drugs, plant protection products, polymeric materials, anti-corrosion agents and etc. Chemical modeling of substituted 1,2,4-triazoles due to the introduction of different pharmacophores into the structure is very popular among scientists in various fields. Today it is known that some S-derivatives of 5-(5-bromofuran-2-yl)-4R-1,2,4-triazole-3-thiols have antimicrobial activity. The aim of the work is to analyze the relationships between the predicted biological activity and the chemical structure of S-derivati

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Kolotyeva, N. A., F. N. Gilmiyarova, O. A. Gusyakova, and E. A. Semashkova. "The role of PASS and STITCH in the verification of unknown properties of pyruvate and lactate. Literature review and fragments of authors’ own research." Bulletin of Siberian Medicine 22, no. 3 (2023): 110–19. http://dx.doi.org/10.20538/1682-0363-2023-3-110-119.

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The aim of the study was to identify the predicted spectrum of biological activity of pyruvate and lactate using modern computer modeling methods and to determine potential protein partners in intermolecular interaction.Materials and methods. The biological activity spectrum of pyruvate and lactate by the structural formula was determined using the PASS (Prediction of Activity Spectra for Substances) software. Potential protein interaction partners for small molecules were predicted using the Search Tool for Interactions Chemicals (STITCH).Results. Analyzing the obtained results in silico reve

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15

Bocharova, O. A., I. V. Kazeev, V. E. Shevchenko, et al. "Secondary metabolites of Schisandra chinensis in homeostasis regulator adaptogen herbal formula for preventive oncology." CARDIOMETRY, no. 27 (May 4, 2023): 63–74. http://dx.doi.org/10.18137/cardiometry.2023.27.6374.

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The original herbal formula of homeostasis regulator Multiphytoadaptogen (MPhA) for preventive oncology developed by the N.N. Blokhin Center of Oncology containing phytocomponents from Schizandra chinensis has been investigated in vitro, in vivo and in clinical studies. The MPhA multi-target effects are achieved by optimizing the functioning of the nervous, immune and endocrine defense systems that regulate homeostasis under stress. Everything that has been previously studied for MPhA can be considered as preclinical testing, including clinical research, which can be regarded as the pilot stud

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16

Nuraini, Prawati, Hendrik Setia Budi, Soegeng Wahluyo, et al. "Molecular Docking and Zone Inhibition Analysis of Fractionated Ethanol Extract of Zingiber officinale var. rubrum Against Candida albicans as Oral Antifungal." Trends in Sciences 21, no. 7 (2024): 7787. http://dx.doi.org/10.48048/tis.2024.7787.

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Ginger is a herb that can be used as an alternative medicine because it has anti-bacterial, antioxidant, anti-inflammatory, analgesic and antifungal properties. This study aims to identify the potency of red ginger ethanol extract against Candida albicans protein by using in silico and in vitro approaches. Several ginger-derived compounds were obtained from PubChem, while the target protein 4J14 was obtained from the Protein Data Bank (PDB) database. Prediction of Activity Spectra for Substances (PASS) Online was used to predict each compound’s biological function. Before molecular docking ana

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Jumabayeva, A. M., A. S. Kozhamzharova, L. N. Ibragimova, I. I. Terninko, E. S. Surbeeva, and Z. B. Sakipova. "Screening of the Alcohol Fraction of <i>Ferula akitschkensis</i> B. Fedtsch. ex Koso-Pol. by GC/MS Method." Drug development & registration 12, no. 3 (2023): 80–88. http://dx.doi.org/10.33380/2305-2066-2023-12-3-80-88.

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Introduction. Innovative technologies, new approaches to the creation of medicines, a combination of classic technological methods with the latest trends makes pharmaceutical production a direction with positive dynamics of development. But along with the emergence of new synthetic drugs, as well as biotech products, the use of herbal raw materials for the production of medicines remains relevant. Phytopreparations have a number of undeniable advantages over synthetic drugs and are the drugs of choice in different age groups, including for preventive medicine. The flora of Kazakhstan is distin

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SELVAKUMARI, P. ANNIE SULOCHANA. "Prediction of Biological Activity Spectra of Alpinia Phytochemicals by an In Silicon Study." Journal of Medicinal and Aromatic Plant Sciences 38, no. 3 (2016): 62–70. http://dx.doi.org/10.62029/jmaps.v38i3.selvakumari.

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Bioinformatics derives knowledge from computer analysis of biological data. Biologically active compounds have both pharmaceutical and toxic effect in the organisms. PASS software is used to estimate general efficacy and safety of the molecules. PASS simultaneously predicts several hundreds of biological activities of chemical compounds. In the present study phytochemicals reported from two species of Alpinia were subjected to in silicon evaluation using PASS software. The average accuracy of prediction is about 80%. The methods, results and significance of this in silicon study is discussed.

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Yuliya, Prokopenko, and Georgiyants Victoriya. "Methodological approaches to the search of new herbal anticonvulsants." ScienceRise: Pharmaceutical Science, no. 2(12) (April 30, 2018): 32–36. https://doi.org/10.15587/2519-4852.2018.129599.

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<strong>Aim. </strong>Development of the most appropriate algorithm for the search and selection of herbs showing anticonvulsant properties, as well as to interpret the level of anticonvulsant activity of different groups of herbal substances using PASS tool. <strong>Methods. </strong>Literature analysis and PASS software were used for development of a clear algorithm for finding the most suitable herbs having anticonvulsant activity. <strong>Results. </strong>The most rational decision in case of development of the algorithms for the targeted search of herbs for epilepsy treatm

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K. Al-Bulushi, Khadija, Mohammed V. Nasab, Ma'ather M. Al Rahbi, and Shah Alam Khan. "In silico analysis and molecular docking studies of coumarin-oxadiazole hybrids in search of Anti-Alzheimer’s agents." Journal of Biological Studies 5, no. 1 (2022): 140–42. http://dx.doi.org/10.62400/jbs.v5i1.6393.

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Alzheimer’s disease (AD) is an irreversible and a progressive neurodegenerative disease that causes brain atrophy (Lane et al., 2018). It is one of the leading causes of dementia in elderly population. AD starts slowly and dementia related symptoms gradually gets worsen over time. The currently available therapy offers only symptomatic relief and is ineffective in halting the progression of AD (Athar et al., 2021).Coumarin, a bicyclic heterocyclic compounds, occurs naturally in several plant species. It is a versatile scaffold that exhibits a wide range of biological properties including anti-

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Kumar, Rajan, Rakesh Kumar, Abhinav Anand, Neha Sharma, and Navneet Khurana. "PREDICTION OF ANTI-PARKINSON POTENTIAL OF PHYTOCONSTITUENTS USING PREDICTION OF ACTIVITY SPECTRA OF SUBSTANCES SOFTWARE." Asian Journal of Pharmaceutical and Clinical Research 11, no. 14 (2018): 48. http://dx.doi.org/10.22159/ajpcr.2018.v11s2.28578.

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Objective: Neurodegenerative disorders are group of diseased conditions in which there is loss of neuron cells occur. The main objective of this study to find/search out the phytochemical with the help of prediction of activity spectra of substances (PASSs), those show maximum activity over the selected targets of the Parkinson’s disease (PD).Methods: PASSs is a valuable software which is used in this study, to predict the anti-Parkinson activity of different compounds. Canonical simplified molecular-input line-entry system is used for the prediction of anti-Parkinson activity which is obtaine

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Kovaleva, N. A., O. V. Trineeva, A. V. Buzlama, and A. Yu Kuznetsov. "Pharmacological Activity of Sea Buckthorn Leaves: <i>In silico</i> and <i>In vivo</i>." Drug development & registration 12, no. 3 (2023): 174–88. http://dx.doi.org/10.33380/2305-2066-2023-12-3-174-188.

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Introduction. Sea buckthorn leaves are a promising object for the development of new medicinal herbal preparations due to an extensive list of biologically active substances (tannins, flavonoids, organic acids, etc.). However, despite the active study of biologically active substances of buckthorn buckthorn leaves, their use in medicine is limited to obtaining an antiviral drug "Hyporamine" containing a dry purified extract from the leaves of this plant.Aim. The aim of the work is to predict the pharmacological and toxic effects of decoction from buckthorn leaves in silico and to evaluate its

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23

Shah, Fahad Hassan, Kyeong Ho Lim, and Song Ja Kim. "Do fever-relieving medicines have anti-COVID activity: an in silico insight." Future Virology 16, no. 4 (2021): 293–300. http://dx.doi.org/10.2217/fvl-2020-0398.

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Aim: The present study was performed to determine the inhibitory interaction of fever-relieving medicines with severe acute respiratory syndrome coronavirus-2 (SARS-CoV-2) essential proteins. Materials & methods: Structure-based drug repositioning was performed using PYRX 0.9 and these drugs were directed toward the predicted active site of SARS-CoV-2 spike glycoprotein receptor-binding domain, main protease and RNA-dependent RNA polymerase. Results: Results showed that acetaminophen and naproxen have considerable inhibitory activity and show a high affinity for active residues of these pr

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Chowdhury, S. A., and S. C. Bhattacharjee. "In Silico Biological Profile Prediction of Some Selectively Synthesized Acyl Rhamnopyranosides." Journal of Scientific Research 13, no. 2 (2021): 657–68. http://dx.doi.org/10.3329/jsr.v13i2.50581.

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Over the past several decades significant biological activities including brains protective and antimicrobial activities have made sugar esters (SEs) as a topic of great interest. In this context, unimolar 3-chlorobenzoylation of methyl α-L-rhamnopyranoside (4) using dibutyltin oxide method regioselectively furnished only the 3-O-substitution product 5 in excellent yield. The reaction proceeded via the formation of a cyclic 2,3-O-dibutylstannylene intermediate where equatorial hydroxyl group is activated by the tin atom leading to the formation of product 5 only. To get biologically important

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Rahim, M. A., M. M. H. Bhuiayan, and M. M. Matin. "Microwave Assisted Efficient Synthesis of Some Flavones for Antimicrobial and ADMET Studies." Journal of Scientific Research 12, no. 4 (2020): 673–85. http://dx.doi.org/10.3329/jsr.v12i4.45523.

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Microwave (MW) assisted synthetic technique was applied for the preparation of chalcone derivatives 5-7 employing Claisen-Schmidt condensation between 2-hydroxyacetophenone and aromatic aldehydes. These chalcones were further subjected to oxidative cyclization via MW irradiation and furnished the related flavones 8-10 which were characterized by FT-IR, 1H and 13CNMR spectra. The use of these MW assisted reactions provided higher productivity (92-98%) in shorter reaction time (2-6 min) with eco-friendly mild reaction conditions and hence found to be a convenient method as compared to convention

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Терлецкая, В. А., Р. И. Лукашов, М. Н. Повыдыш, and Е. В. Жохова. "Comparative Analysis of Predicted In Silico and Experimental Established Pharmacological Activity of Biologically Active Substances of Plants of the Genus Lamium." Рецепт, no. 1 (February 28, 2023): 36–44. http://dx.doi.org/10.34883/pi.2023.26.1.003.

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Цель. Сравнить прогнозируемую фармакологическую активность индивидуальных биологически активных веществ растений рода Lamium с активностью, доказанной экспериментально. Материалы и методы. Для получения формул соединений в формате «.mol» использовали программное обеспечение ChemDraw Professional 15.1. Для прогнозирования активности использовали интернет-ресурс (компьютерную программу) PASS online. Результат представлен в виде числовых значений Pa (наличие активности) и Pi(отсутствие активности). Результаты. C Pa больше 0,5 прогнозируется: для ламальбида и гарпагида антитромботическая, антиноци

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Sari, Yustika, M. Iqbal Roihan, S. Permana Yafi, W. Raihan Ananta, and Lisna Hidayati. "In silico molecular docking of marchantins and tumor necrosis factor receptor superfamily member 6 for apoptosis agonist activity." Research Journal of Biotechnology 16, no. 8 (2021): 72–74. http://dx.doi.org/10.25303/168rjbt7221.

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One of the peculiar properties of cancer cells is low incidence of apoptosis which leads the cells to divide in an uncontrollable manner. The present study aimed to predict the anticancer and apoptosis agonist activity of several marchantins active compounds present in Marchantia polymorpha retrieved from a database. In silico molecular docking was performed between marchantins and apoptosis induction receptor, tumor necrosis factor receptor superfamily member 6 (TNFRSF6). Additionally, screening on prediction of activity spectra for substances (PASS) was performed to predict apoptosis agonist

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Davitavyan, N. A., E. B. Nikiforova, Y. A. Pogulyay, M. R. Khochava, P. G. Mizina, and G. V. Adamov. "STUDYING THE HYPOLYPIDEMIC ACTIVITY OF FLAVONOIDS AND ISOFLAVONOIDS OF THE ONONIS ARVENSIS L. METHODS BY IN SILICO." Problems of Biological, Medical and Pharmaceutical Chemistry 27, no. 4 (2024): 3–15. http://dx.doi.org/10.29296/25877313-2024-05-01.

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Introduction. Today, one of the reliably known causes of mortality in the Russian Federation is diseases of the cardiovascular system, a significant part of which is associated with atherosclerotic disease. Combination therapy for diseases of the cardiovascular system includes, among other things, the use of modern lipid-lowering drugs, the use of which is often limited due to their pronounced side effects. In this regard, it seemed appropriate to search for new compounds of natural origin that potentially have lipid-lowering activity with minimal side effects. According to the scientific lite

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Amiranashvili, Lela, Nanuli Nadaraia, Maia Merlani та ін. "Antimicrobial Activity of Nitrogen-Containing 5-α-Androstane Derivatives: In Silico and Experimental Studies". Antibiotics 9, № 5 (2020): 224. http://dx.doi.org/10.3390/antibiotics9050224.

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We evaluated the antimicrobial activity of thirty-one nitrogen-containing 5-α-androstane derivatives in silico using computer program PASS (Prediction of Activity Spectra for Substances) and freely available PASS-based web applications (such as Way2Drug). Antibacterial activity was predicted for 27 out of 31 molecules; antifungal activity was predicted for 25 out of 31 compounds. The results of experiments, which we conducted to study the antimicrobial activity, are in agreement with the predictions. All compounds were found to be active with MIC (Minimum Inhibitory Concentration) and MBC (Min

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Koentjoro, Maharani Pertiwi, Adyan Donastin, and Endry Nugroho Prasetyo. "POTENSI SENYAWA BIOAKTIF TANAMAN KELOR PENGHAMBAT INTERAKSI ANGIOTENSIN-CONVERTING ENZYME 2 PADA SINDROMA SARS-COV-2." Jurnal Bioteknologi & Biosains Indonesia (JBBI) 7, no. 2 (2020): 259–70. http://dx.doi.org/10.29122/jbbi.v7i2.4156.

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The Potential of Moringa oleifera Bioactive Compounds for Inhibiting Angiotensin-Converting Enzyme 2 Interaction in SARS-Cov-2 Syndrome Severe acute respiratory syndrome coronavirus-2 (SARS-CoV-2) disease (COVID-19) is a threat to human health. This infection is determined by the interaction of the spike S1 domain protein with angiotensin-converting enzyme 2 (ACE2) in the epithelial cells of the respiratory tract, especially the lungs. ACE2 inhibition is an important target in controlling COVID-19. Flavonoids of medicinal plants, are known to interfere with ACE (ACE2 homologous). Therefore, th

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Ningrum, Dhecella Winy Cintya, Triana Arum Kusumaningtyas, Rifki Febriansah, Melisa Juniananda, Sri Tasminatun, and Annisa Krisridwany. "Bioinformatics and Molecular Docking Study of Amentoflavone and 3,8-Biapigenin as Inhibitors on Cervical Cancer Proteins." Indonesian Journal of Cancer Chemoprevention 14, no. 2 (2023): 105. http://dx.doi.org/10.14499/indonesianjcanchemoprev14iss2pp105-116.

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Cervical cancer maintains its second-place ranking for Indonesia's highest number of cancer cases. In 2021, there were 36,633 cases of cervical cancer in Indonesia, with a rising death rate. Commonly, chemotherapy is used to treat cervical cancer and can improve the survival chances of patients, but these therapies imply increased toxicity. Biflavonoid group compounds like amentoflavone and 3,8-Biapigenin have the potential to act as anticancer agents by modulating multiple signaling pathways. This study aims to determine the cervical anticancer potential of amentoflavone and 3,8-Biapigenin ba

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Perekhoda, Lina, Marharyta Suleiman, Illya Podolsky, et al. "Synthesis and nootropic activity prediction of some 4-(aminomethyl)-1-benzylpyrrolidin-2-one derivatives structurally related with nebracetam." ScienceRise: Pharmaceutical Science, no. 4 (50) (August 30, 2024): 23–34. http://dx.doi.org/10.15587/2519-4852.2024.310731.

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The aim. Search for new biologically active substances with improved nootropic parameters among analogues of 4-(aminomethyl)-1-benzylpyrrolidine-2-one (Nebracetam). Materials and methods. The required reagents were purified using standard techniques. The elemental analysis was performed on a "Hewlett Packard" automatic analyzer M-180 company. 1H NMR spectra were recorded on Varian Gemini 400 MHz spectrometer in DMSO-d6 as a solvent. LC/MS spectra were recorded with a PE SCIEX API 150EX liquid chromatograph equipped. The Autodock 4.2 software package was used for molecular docking. The active c

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Bocharova, O. A., I. V. Kazeev, V. E. Shevchenko, et al. "Schisandrin and Schisantherin A in Multiphytoadaptogen for Preventive Oncology." Russian Journal of Biotherapy 22, no. 3 (2023): 51–63. http://dx.doi.org/10.17650/1726-9784-2023-22-3-51-63.

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Background. The original herbal formula of Multiphytoadaptogen (MPhA) for preventive oncology developed by the N. N. Blokhin Center of Oncology containing phytocomponents from Schisandra chinensis (Turcz.) Baill (Schisandraceae), has been investigated in vitro, in vivo. Preliminary efficiency in clinical trials has also been obtained. This was allowed because MPhA in Russia is registered as a parapharmaceutical agent and therefore standardized according to established requirements. However, due to the high efficiency of MPhA, a detailed study of the chemical composition and standardization of

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Baliuk, O. Y., and E. M. Vazhnichaya. "IN SILICO PREDICTION OF POTENTIAL DERMATOLOGICAL EFFECTS OF A SYNTHETIC ANTIOXIDANT." Актуальні проблеми сучасної медицини: Вісник Української медичної стоматологічної академії 24, no. 2 (2024): 108–12. http://dx.doi.org/10.31718/2077-1096.24.2.108.

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Nowadays, in silico prediction has become standard in the development of new drugs. Computer screening of known drugs provides an efficient approach to repurposing these agents for new indications. This sparked our interest in conducting an in silico analysis of ethylmethylhydroxypyridine succinate (EMHPS) for pharmacological effects potentially useful in dermatology. The aim of this study is to perform an in silico search for the effects of the synthetic antioxidant EMHPS that are potentially useful for the treatment of skin diseases. Retrospective computer prediction of the EMGPS structure w

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Velmurugan, D., and Sibi Narayanan. "Molecular Modeling Studies and ADME Screening on HIV-1 Integrase Inhibitors as Anti-Viral Agents." International Journal of Sciences Volume 2, no. 2013-05 (2013): 1–12. https://doi.org/10.5281/zenodo.3348224.

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Human immunodeficiency virus (HIV) is a lentivirus, a member of the retrovirus family, which leads to acquired immunodeficiency syndrome (AIDS). HIV is present as both free virus particles and virus within infected immune cells. Integration of viral DNA into the host chromosome is the key process in the HIV replication cycle and therefore Integrase has served as an attractive target for antivirals. HIV-1 Integrase (HIV-1 IN) is an essential enzyme in the life cycle of the virus, responsible for catalyzing the insertion of the viral genome into the host cell chromosome and it provides an attrac

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Mihai, Dragos Paul, Cosmin Trif, Gheorghe Stancov, Denise Radulescu, and George Mihai Nitulescu. "Artificial Intelligence Algorithms for Discovering New Active Compounds Targeting TRPA1 Pain Receptors." AI 1, no. 2 (2020): 276–85. http://dx.doi.org/10.3390/ai1020018.

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Transient receptor potential ankyrin 1 (TRPA1) is a ligand-gated calcium channel activated by cold temperatures and by a plethora of electrophilic environmental irritants (allicin, acrolein, mustard-oil) and endogenously oxidized lipids (15-deoxy-∆12, 14-prostaglandin J2 and 5, 6-eposyeicosatrienoic acid). These oxidized lipids work as agonists, making TRPA1 a key player in inflammatory and neuropathic pain. TRPA1 antagonists acting as non-central pain blockers are a promising choice for future treatment of pain-related conditions having advantages over current therapeutic choices A large vari

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Abdul-Hammed, Misbaudeen, Monsurat Olajide, Ibrahim Olaide Adedotun, et al. "Anti-psoriatic and Anti-inflammatory Potentials of Phytochemicals from Curcuma longa against Interleukin-17A and Inducible Nitric Oxide Synthase: An In Silico Study." Majalah Obat Tradisional 29, no. 2 (2024): 143. http://dx.doi.org/10.22146/mot.87528.

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Psoriasis is a chronic autoimmune cell-mediated inflammatory skin disease that affects approximately 125 million people worldwide. Turmeric has been long known for its potent anti-inflammatory activities. In this study, in silico studies were used to evaluate the efficacy of isolated phytochemicals from turmeric in the treatment of psoriasis. One hundred and fifteen phytochemicals from this plant and two standard medications (Flurandrenolide and Triamcinolone), active ingredients used in some topical steroid creams were evaluated for their inhibitory properties against Interleukin-17A (IL-17A)

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Rizak, Galina. "SEARCH FOR BİOLOGİCALLY ACTİVE SUBSTANCES USİNG THE EXAMPLE OF 2.4-DIOXO- AND 4-IMINO-2-OXO- 3-PHENYL-5-R-6-R`-THIENO[2.3-D]PYRIMIDINES, ROSPECTS FOR THEİR USE İN PHARMACY AND MEDİCİNE." Azerbaijan Pharmaceutical and Pharmacoterapy Journal 23, no. 1 (2023): 29–46. http://dx.doi.org/10.58495/bucc4973.

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The purpose of this paper was the development of new bioactive substances – derivatives of 2.4-dioxo- and 4-imino-2-oxo-3-phenyl-5-R-6-R`-thieno[2.3-d]pyrimidines; researching the structure of invented substances and conducting their pharmacological analysis. Such research methods were used as synthesis of ethyl 4-R-5-R`-2-aminothiophene-3-carboxylates, nitriles of 4- R-5-R`-2-aminothiophene-3-carboxylic acids, their ureide derivatives 2.4-dioxo- and 4-imino-2- oxo-3-phenyl-5-R-6-R`-thieno[2.3-d]pyrimidines, their alkyl, acyl and cyanoethyl derivatives and products of their chemical transforma

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Мосула, Л. М., В. О. Клепко, В. С. Мосула та Д. Б. Коробко. "Virtual design and in silico evaluation of the properties of a series of ethyl (Е)-5-(2-(7-alkyl-1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)hydrazinylidene)-hexanoates". Farmatsevtychnyi zhurnal, № 3 (24 червня 2024): 53–65. http://dx.doi.org/10.32352/0367-3057.3.24.05.

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The study of 7,8-disubstituted 1,3-dimethylxanthine derivatives is a promising area in the search for new biologically active substances. In silico screening saves time and money in selecting the most promising compounds for synthesis and in vitro and in vivo studies, as well as eliminates unpromising compounds. The aim of work was to carry out a virtual design of new ethyl (Е)-5-(2-(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)hydrazineylidene)hexanoates by introducing linear and branched alkyl substituents at the 7th position of the basic heterocycle. Based on the molecular struct

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Adnan, Md, Md Nazim Uddin Chy, A. T. M. Mostafa Kamal, et al. "Intervention in Neuropsychiatric Disorders by Suppressing Inflammatory and Oxidative Stress Signal and Exploration of In Silico Studies for Potential Lead Compounds from Holigarna caustica (Dennst.) Oken leaves." Biomolecules 10, no. 4 (2020): 561. http://dx.doi.org/10.3390/biom10040561.

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Holigarna caustica (Dennst.), a popular plant used in folk medicine in Bangladesh, is often used by the local folk practitioner to treat a variety of chronic diseases. The present research is an attempt to find out an innovative therapeutic prospect for the management of neuropsychiatric disorders. The methanol extract of H. caustica leaves (MEHC) were utilized on various behavioral tests for assessing anxiolytic, anti-depressant, and anti-inflammatory activities. The antioxidant potentials and quantitative phytochemicals were evaluated through spectrophotometric methods. Results revealed that

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ХАМИТОВА, А. Е., та Д. А. БЕРИЛЛО. "ПИПЕРИДИН ЖӘНЕ МОРФОЛИН ГИДРАЗИДТЕРІНІҢ ЖАҢА ТУЫНДЫЛАРЫНЫҢ ФАРМАКОКИНЕТИКАЛЫҚ ПАРАМЕТРЛЕРІ МЕН УЫТТЫЛЫҒЫН IN SILICO БАҒАЛАУ". Vestnik, № 4(63) (9 січня 2023): 90–112. http://dx.doi.org/10.53065/d9832-9688-5180-b.

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Несмотря на многообразие существующих на фармацевтическом рынке синтетических лекарственных препаратов, поиск новых источников биологически активных соединений (БАС) для производства более эффективных и безопасных лекарственных средств (ЛС) остается актуальной. Путь от создания молекулы до лекарственного препарата очень продолжительный, и может быть прерван на любом этапе из-за недостаточной эффективности или выявленных побочных эффектов. Предварительная оценка фармакокинетических и фармакодинамических показателей, биологической активности на начальном этапе разработки ЛС намного снижают риски

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S.A, Azeez Basha Mohammad Yunoos Juvaria Ahmed*. "PASS: A COMPUTERIZED PREDICTION OF BIOLOGICAL ACTIVITY SPECTRA FOR CHEMICAL SUBSTANCES." June 30, 2018. https://doi.org/10.5281/zenodo.2531164.

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PASS is a web-based software tool which is used in the prediction of the biological activity spectrum of biologically active compounds based on their structure. The prediction tool uses the 2D structure of the compounds as the basic input and predicts the activities of even those compounds which are not synthesised and chemically tested yet i.e., only information about their structural formula is available till now. Hence comparing the structure of the input compound with the structures already present in the data base of the software and giving the activity spectrum of the that compound as th

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PRIYA P, ANUSATHYA, and JOHN PETER PAUL J. "GC-MS ANALYSIS AND PREDICTION OF BIOLOGICAL ACTIVITIES USING MOLECULAR DOCKING OF CODIUM DECORTICATUM (WOODWARD) M. HOWE AGAINST CANCER." Asian Journal of Pharmaceutical and Clinical Research, May 7, 2022, 114–17. http://dx.doi.org/10.22159/ajpcr.2022.v15i5.44076.

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Objective: The objective of this study was to analyze the phytochemicals and the prediction of biological activities in the petroleum ether extract of marine green macro alga Codium decorticatum (Woodward) M. Howe (Green algae) collected from Mandapam, Tamil Nadu, India. Methods: The characterization of biochemical was done by gas chromatography–mass spectroscopic (GC-MS) spectra analysis and the biological activities were analyzed using the Prediction of Activity Spectra for Substances (PASS) technique. Results: GC-MS spectral analysis showed a prevailing compound 1,2-benzenedicarboxylic acid

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Tabatadze, Lali, Neli Sidamonidze, Darejan Gulbani та Darejan Iremashvili. "Synthesis and biological activity of Hepta-O-acetyl-1-O- (2-chloro-3-phenyl thio propyl)-β-D-maltose". GEORGIAN SCIENTISTS, 3 листопада 2021. http://dx.doi.org/10.52340/gs.2021.11.01.

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Carbohydrate derivatives are distinguished with wide range of biological activity which is proven by successful usage of preparations made of Carbohydrate based in different branches of pharmaceutical chemistry. As a result of research of Carbohydrate compounde, the relationship between unique structure and its chemical and biological properties has been studied. Input of bulk liphophilic adamantine moiety in the proved medications or biologically active molecule in most cases is improved molecule’s biological characteristic, drug’s lipopilycity and prolonged actin is enhanced, and at the same

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OKTAVRIANA, TRIASARI, HARIJONO KARIOSENTONO, BAMBANG PURWANTO та ін. "IN SILICO STUDY OF BASELLA ALBA BIOACTIVE COMPOUNDS AS POTENTIAL THERAPY FOR PSORIASIS AGAINST TUMOR NECROSIS FACTOR-α (TNF-α) RECEPTOR". International Journal of Applied Pharmaceutics, 15 червня 2025, 65–72. https://doi.org/10.22159/ijap.2025.v17s2.07.

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Objective: This in silico study aims to explore the bioactive compound of Basella alba as a potential natural alternative by examining its molecular interactions with Tumor Necrosis Factor-α (TNF-α) receptors. While established biological receptors, such as adalimumab, are currently available and provide effective treatment for psoriasis, they are associated with high costs and potential adverse effects. This research emphasizes the novel potential of underexplored Basella alba compounds for psoriasis therapy, potentially offering safer and more affordable alternatives via plant-based compound

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Padmi, Hasriaton, Viol Dhea Kharisma, Arif Nur Muhammad Ansori, et al. "Macroalgae Bioactive Compounds for the Potential Antiviral of SARS-CoV-2: An In Silico Study." Journal of Pure and Applied Microbiology, May 17, 2022. http://dx.doi.org/10.22207/jpam.16.2.26.

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Coronavirus disease (COVID-19), which was due to novel coronavirus was detected in December 2019 in Wuhan, China for the first time and spread rapidly became a global pandemic. This study aimed to predict the potential of macroalgae compounds as SARS-CoV-2 antiviral by inhibiting of ACE2 receptor through in silico approach. Twenty-seven macroalgae compounds were obtained from PubChem (NCBI, USA), while target protein ACE2 receptor was collected from Protein Data Bank (PDB). Then the initial screening study drug-likeness conducted by Lipinski rule of five web server and prediction of bioactive

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Handayani and Wiwik Winarningsih. "Potential therapy of Sambiloto plant (Andrographis paniculata) using multi-compounds analysis." Gaceta Médica de Caracas 129, no. 4 (2021). http://dx.doi.org/10.47307/gmc.2021.129.4.2.

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Introduction: Sambiloto plant (Andrographis paniculata) is often used as herbal medicine plant in Indonesia. Previous evidence indicates the use of a whole plant or single-compound approach. Analysis of multi-compounds is needed to determine the therapeutic potential for standardizing herbal medicine to provide a reliable effect. Methods: An exploratory study searching for the active content of A. paniculata was carried out in the Knapsack program. The chemical structure is analyzed computationally using Prediction of Activity Spectra for Substances (PASS) software. The analysis of the mechani

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Sharif, Maria, Peter John, Attya Bhatti, Rehan Zafar Paracha, and Abid Majeed. "Evaluation of the inhibitory mechanism of Pennisetum glaucum (pearl millet) bioactive compounds for rheumatoid arthritis: an in vitro and computational approach." Frontiers in Pharmacology 15 (November 21, 2024). http://dx.doi.org/10.3389/fphar.2024.1488790.

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IntroductionRheumatoid arthritis (RA) is a chronic autoimmune disease characterized by synovial infiltration and pannus formation, and its rising incidence is significantly contributing to the global disability rate. Despite advances in biological drugs, no treatment has successfully cured or averted its progression. Consequently, natural drugs are being explored as alternative therapeutic strategies.ObjectiveThis study aims to evaluate the therapeutic potential of Pennisetum glaucum (pearl millet) and to identify its bioactive compounds to assess their effectiveness against RA targets.Methods

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Adedotun, Ibrahim Olaide, Misbaudeen Abdul-Hammed, Basirat Temidayo Egunjobi, et al. "Identification of novel inhibitors of P13K/AKT pathways: an integrated in-silico study towards the development of a new therapeutic agent against ovarian cancer." Physical Sciences Reviews, May 25, 2023. http://dx.doi.org/10.1515/psr-2022-0341.

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Abstract Ovarian cancer is a crucial gynaecological unmet medical disease with a high mortality rate. According to recent research, the phosphoinositol 3 kinase (PI3K)/protein kinase B (AKT)/mammalian target of rapamycin (mTOR) pathways are hyper-activated in the majority of ovarian cancer patients, necessitating the use of inhibitors. Over the years, phytochemicals have been used as alternative sources of therapeutic agents due to their reported biological activities and limited side effects. Curcuma longa (Tumeric), a reported ayurvedic medicine has also been noted for its anti-cancer proper

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Husain, Dirayah Rauf, and Riuh Wardhani. "Antibacterial activity of endosymbiotic bacterial compound from Pheretima sp. earthworms inhibit the growth of Salmonella Typhi and Staphylococcus aureus: in vitro and in silico approach." Iranian Journal of Microbiology, August 16, 2021. http://dx.doi.org/10.18502/ijm.v13i4.6981.

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Background and Objectives: Earthworms coexist with various pathogenic microorganisms; thus, their immunity mecha- nisms have developed through a long process of adaptation, including through endogenous bacterial symbionts. This study aims to identify earthworm endosymbiont bacteria compounds and their antibacterial activity through an in vitro approach supported by an in silico approach. Materials and Methods: This research was conducted using the in vitro inhibition test through agar diffusion and the in silico test using molecular docking applications, namely, PyRx and Way2Drugs Predic

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