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Journal articles on the topic 'Swiss admet'

Author: Grafiati

Published: 5 June 2025

Last updated: 2 August 2025

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1

Oduselu, Gbolahan O., Olayinka O. Ajani, Yvonne U. Ajamma, Benedikt Brors, and Ezekiel Adebiyi. "Homology Modelling and Molecular Docking Studies of Selected Substituted Benzo[d]imidazol-1-yl)methyl)benzimidamide Scaffolds on Plasmodium falciparum Adenylosuccinate Lyase Receptor." Bioinformatics and Biology Insights 13 (January 2019): 117793221986553. http://dx.doi.org/10.1177/1177932219865533.

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Plasmodium falciparum adenylosuccinate lyase ( PfADSL) is an important enzyme in purine metabolism. Although several benzimidazole derivatives have been commercially developed into drugs, the template design as inhibitor against PfADSL has not been fully explored. This study aims to model the 3-dimensional (3D) structure of PfADSL, design and predict in silico absorption, distribution, metabolism, excretion and toxicity (ADMET) of 8 substituted benzo[ d]imidazol-1-yl)methyl)benzimidamide compounds as well as predict the potential interaction modes and binding affinities of the designed ligands

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Hussain, Nazim, Bibhuti Bhushan Kakoti, Mithun Rudrapal, et al. "Bioactive Antidiabetic Flavonoids from the Stem Bark of Cordia dichotoma Forst.: Identification, Docking and ADMET Studies." Molbank 2021, no. 2 (2021): M1234. http://dx.doi.org/10.3390/m1234.

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Cordia dichotoma Forst. (F. Boraginaceae) has been traditionally used for the management of a variety of human ailments. In our earlier work, the antidiabetic activity of methanolic bark extract of C. dichotoma (MECD) has been reported. In this paper, two flavonoid molecules were isolated (by column chromatography) and identified (by IR, NMR and mass spectroscopy/spectrometry) from the MECD with an aim to investigate their antidiabetic effectiveness. Molecular docking and ADMET studies were carried out using AutoDock Vina software and Swiss ADME online tool, respectively. The isolated flavonoi

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Khare, Soumya, Tanushree Chatterjee, Shailendra Gupta, and Patel Ashish. "Bioavailability predictions, pharmacokinetics and drug-likeness of bioactive compounds from Andrographis paniculata using Swiss ADME." MGM Journal of Medical Sciences 10, no. 4 (2023): 651–59. http://dx.doi.org/10.4103/mgmj.mgmj_245_23.

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Abstract Background: Earlier research on Andrographis paniculata focused on documenting their bioactive compounds profiles and traditional use. Before making a drug-like substance prediction using information from in silico experimental models, the current work aimed to examine and analyze the ADMET properties. This study assessed the drug-likeness and ADMET characteristics of bioactive compounds from A. paniculata. Materials and Methods: The current study will be the first to use the free online tool Swiss ADME to report the ADME characteristics of A. paniculata. The ADME properties of 10 bio

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Bououden, Walid, and Yacine Benguerba. "Designing, Cytotoxic Evaluation, Molecular Docking and in Silico Pharmacokinetic Prediction of New Hydrocortisone Derivatives as Anti-Asthmatics Drugs." Journal of Drug Delivery and Therapeutics 10, no. 4 (2020): 8–16. http://dx.doi.org/10.22270/jddt.v10i4.4128.

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A series of new 20 corticosteroids were subjected to molecular property prediction. The Molecular, Physicochemical, and Biological properties were determined using Molinspiration Cheminformatics software. These compounds were further subjected to Toxicity Predictions using the Osiris Software. The calculated drug-related properties of the designed molecules were similar to those found in most marketed drugs. Amongst the proposed molecules, fourteen promising candidates can be considered as promising structures for the synthesis of new and more effective anti-asthmatic drugs. Result indicates t

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Hakiki, Ahmad, Andika Andika та Rahmawati Rahmawati. "Studi Molecular Docking dan Prediksi ADMET Senyawa Turunan Kurkumin Sebagai Inhibitor Kasein Kinase 2-α". Lumbung Farmasi: Jurnal Ilmu Kefarmasian 5, № 2 (2024): 195. http://dx.doi.org/10.31764/lf.v5i2.22563.

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Protein Kasein Kinase 2-α merupakan salah satu target terapi dalam pengobatan kanker leukemia yang merupakan molekul penting dalam mengatur pertumbuhan kanker leukemia. Senyawa kurkumin terbukti memiliki aktivitas sebagai inhibitor Kasein Kinase 2-α, namun masih belum ada penelitian yang menguji senyawa turunan kurkumin sebagai inhibitor Kasein Kinase 2-α. Tujuan dari penelitian ini adalah untuk mengetahui potensi dari senyawa kurkumin beserta turunannya sebagai inhibitor Kasein Kinase 2-α ID PDB: 3PE1 melalui penambatan molekul (molecular docking), berdasarkan nilai energi ikatan bebas (ΔG) t

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Thakre, Revati, Aarti More, Pradeep Deshmukh, et al. "Exploring Anti-inflammatory Targets of Flavonoids through Integrated Molecular Docking and Network Pharmacology." Jordan Journal of Pharmaceutical Sciences 18, no. 1 (2025): 160–79. https://doi.org/10.35516/jjps.v18i1.2713.

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Inflammation is a complex physiological response associated with numerous diseases. Flavonoids, a class of natural compounds widely distributed in plants, have demonstrated promising anti-inflammatory properties. However, their comprehensive mechanisms of action and potential molecular targets remain indefinable. In the present study, we employed a network pharmacology approach combined with molecular docking to investigate the anti-inflammatory effects of some flavonoids. Initially, we collected and curated a comprehensive database such as ADMET parameters and targets from Swiss ADME, ADMET 2

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7

Mrs., Rucha Pusegaonkar*, Rushabh Jain Mr., Mandar Kulkarni Mr., Omkar Magar Mr., Meera Deshmukh Dr., and Pranati Tilak Dr. "Admet Study of Phytochemicals used in Autoimmune Disease." International Journal of Multidisciplinary Research Transactions 5, no. 8 (2023): 54–61. https://doi.org/10.5281/zenodo.8295522.

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Autoimmune disease is a complex term, which describes immune system attacks as a breakdown of tolerance to autoreactive immune cells. It is associated with genetic, infectious, environmental predisposing factor. The use of herbal medicines in autoimmune significantly act on immune system and improves them. Tetrandrine (Tet), a bis-benzylisoquinoline alkaloid isolated from the creeper <em>Stephania tetrandra S Moore</em>, belong to family Menispermacae  has been used for decades in Mainland China to treat patients autoimmune illnesses rheumatism. Punarnavine, alkaloid obtained from <em>Boe

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Jadhav, Sagar Ashok, Payal Chavan, Supriya Suresh Shete, et al. "In Silico ADMET and Docking Study of Selected Drug Used in Therapy of COVID-19." Journal of Pharmaceutical Technology, Research and Management 10, no. 1 (2022): 47–73. http://dx.doi.org/10.15415/jptrm.2022.101006.

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Docking is one of the most widely utilized technique used method in structure -based drug design because of its capability to predict the binding conformation of ligands to appropriate target. Ability of binding/ affinity towards the target i.e., bioactive peptides or specific receptor provides strong evidence of binding conformation pattern and affinity for further investigation. Aim- The present study was conducted for evaluation of current API’s potential used in COVID-19. Methods: In-silico molecular docking was performed using softwares such as SWISS ADME, MOLSOFT, MOLINSPIRATION, PYMOL,

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Noor, Md Ali Asif, Md Mazedul Haq, Md Arifur Rahman Chowdhury, Hilal Tayara, HyunJoo Shim, and Kil To Chong. "In Silico Exploration of Novel EGFR Kinase Mutant-Selective Inhibitors Using a Hybrid Computational Approach." Pharmaceuticals 17, no. 9 (2024): 1107. http://dx.doi.org/10.3390/ph17091107.

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Targeting epidermal growth factor receptor (EGFR) mutants is a promising strategy for treating non-small cell lung cancer (NSCLC). This study focused on the computational identification and characterization of potential EGFR mutant-selective inhibitors using pharmacophore design and validation by deep learning, virtual screening, ADMET (Absorption, distribution, metabolism, excretion and toxicity), and molecular docking-dynamics simulations. A pharmacophore model was generated using Pharmit based on the potent inhibitor JBJ-125, which targets the mutant EGFR (PDB 5D41) and is used for the virt

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Patil, Khushabu, Mahesh Nemade, Anjali Bedse, et al. "Virtual Screening, Molecular Docking, and ADMET Analysis of Flavonoids as a Potential Pi3k Inhibitor for Cancer Treatment." INTERNATIONAL JOURNAL OF DRUG DELIVERY TECHNOLOGY 13, no. 03 (2023): 966–70. http://dx.doi.org/10.25258/ijddt.13.3.31.

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Cancer continues to be a global health burden, necessitating the exploration of innovative anti-cancer therapeutics. This study leverages computational biology tools such as molecular docking, ligand-based virtual screening, and ADMET to evaluate quercetin flavonoids as potential PI3K inhibitors for cancer treatment. Using Swiss Similarity and CB-Dock tools, 51 compounds were identified that showed promising interactions with PI3K. DB01645 exhibited the highest binding affinity among these, with a Vina score of -8.6. ADMET analysis revealed that this compound has favorable physicochemical prop

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Jhansi, Laxmi C. H., B.V Suma, R. Jawale Nayana, and P. Hegde Shraddha. "Molecular Docking and ADMET Profiling of Stigmasterol for Evaluating Its Antimicrobial Potential." Journal of Research and Development in Pharmacological Practices 1, no. 1 (2025): 12–20. https://doi.org/10.5281/zenodo.15323191.

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<em>Due to development of resistance against antimicrobial agents, there arises a difficulty in treating microbial infections. </em><em>Stigmasterol, also referred to as stigmasterin, is an unsaturated plant sterol found in several medicinal plants and has been reported in literature to exhibit antimicrobial activity. This study aims to evaluate the binding affinity of stigmasterol with multiple target proteins of Staphylococcus aureus and to assess its ADMET (Absorption, Distribution, Metabolism, Excretion, and Toxicity) properties. Rigid molecular docking was employed to determine the bindin

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M, Magesh, and Gandhimathi R. "In-silico Molecular Docking Studies of Methyl Oxadiazole Hybrids Inhibiting Acetylcholinesterase for Alzheimer’s Disease Treatment." INTERNATIONAL JOURNAL OF PHARMACEUTICAL QUALITY ASSURANCE 15, no. 01 (2024): 403–13. http://dx.doi.org/10.25258/ijpqa.15.1.63.

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Memory loss and cognitive decline are the main signs of Alzheimer’s disease (AD), a neurodegenerative brain illness that affects millions worldwide. AD is linked to aberrant beta-amyloid, low acetylcholine, oxidative stress, inflammation, and T protein aggregation. Low acetylcholine levels are one of the most important factors in Alzheimer’s disease since they are essential for cognitive processing and memory. This is why we’ve concentrated on ACHEIs and the cholinergic system. We used in-silico testing to find new and effective oxadiazole acetylcholinesterase inhibitors. This study created, d

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Shraddha, P. Hegde, B.V Suma, R. Jawale Nayana, and Laxmi C.H Jhansi. "Molecular Docking and Admet Studies of Cholesta-22, 24-Dien-5-Ol, 4, 4-Dimethyl Compound for the Antibacterial Property." Journal of Research and Development in Pharmacological Practices 1, no. 1 (2025): 21–26. https://doi.org/10.5281/zenodo.15331413.

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<strong><em>Objective:</em></strong><em> Bacterial infections are posing a serious threat to the human health because of their high frequency and rapid transmission. Staphylococcus aureus is a Gram-positive bacterium responsible for a wide range of clinical infections. Treating these infections presents a significant challenge in modern medicine, primarily due to the rise of drug-resistant strains. Cholesta-22,24-dien-5-ol, 4,4-dimethyl, a steroidal compound found in various plant, fungal, and animal species, has shown notable biological activities, including antibacterial and trypanocidal eff

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14

Kachhadiya, Radhika, Denish Prajapati, Krishna Patel, and Navnit Prajapati. "Synthesis and Virtual Screening of Some Novel Quinazolinone Derivatives as Potent Cholinesterase Inhibitors against Alzheimer’s Disease." Journal of Drug Delivery and Therapeutics 12, no. 5 (2022): 20–27. http://dx.doi.org/10.22270/jddt.v12i5.5625.

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In the past few decades, the cholinergic theory of Alzheimer's disease has been promoted as a crucial tool for the creation of new drugs. In this study, a series of novel quinazolinone scaffold were synthesized, docked and predicted for their ADMET studies for cholinesterase inhibitors against Alzheimer’s disease. Docking study were performed, using Autodock 4.2 for the synthesized compounds 4a-c and were observed to be well accommodated in the active site of AChE compared to standard Donepezil. Compounds 4d-f were most suggested novel quinazolinone derivative that the inhibitor exhibited two

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15

Odunowo, Omobolaji. "In Silico Design of Novel Bioactive Molecules to Treat Breast Cancer with Uvaria Chamae Derivatives: A Computational Approach." Science, Technology & Public Policy 9, no. 1 (2025): 36–46. https://doi.org/10.11648/j.stpp.20250901.14.

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Breast cancer, which causes abnormal growth in breast tissue and can spread to other parts of the body, is difficult to treat due to the detrimental effects of traditional treatments such as radiation, chemotherapy, and surgery. Uvaria chamae a plant from the Annonaceae family, has antioxidant and antiproliferative characteristics, making it an alternative herbal treatment for cancer. The study aims to assess the bioactivity of Uvaria chamae leaf chemicals against the human placental aromatase in the breast cancer signaling pathway using a protein-ligand networking approach and molecular docki

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16

Uluçam, Gühergül. "DFT Calculation, ADME/T and Molecular Docking Approach of Methyl 2-oxo-1,2-dihydrofuro[3,4-d] pyrimidine-3(4H)carboxylate." Journal of the Mexican Chemical Society 68, no. 3 (2024): 527–44. http://dx.doi.org/10.29356/jmcs.v68i3.1995.

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Abstract. The optimized geometry of methyl 2-oxo-1,2-dihydrofuro[3,4-d] pyrimidine-3(4H) carboxylate (FP) was determined by density functional theory calculations. Geometric properties of FP such as bond length, bond angle, dihedral bond angle, and HOMO-LUMO energies in the gas phase were calculated by using the Gaussian program. Delocalization of the molecule’s charge was analyzed using Mulliken Population Analysis (MPA) and Natural Population Analysis (NPA) approaches. Electrophilic and nucleophilic regions of FP were identified by drawing a molecular electrostatic potential map. NMR and FTI

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Kandeepan, C., K. Suganandam, A. Jeevalatha, et al. "ADMET-Evaluation, Pharmacokinetics, Drug-likeness and Medicinal Chemistry of GCMS Identified Bioactive Compounds of Moringa oleifera Natural-Ripened-Dried Methanolic Pod Extract (MOMPE) as a Potential Source of Natural Drug Frontrunner for Next Generation." Journal of Drug Delivery and Therapeutics 12, no. 6 (2022): 65–85. http://dx.doi.org/10.22270/jddt.v12i6.5668.

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Over centuries, Moringa oleifera has been used as an integral part of Ayurveda, Siddha and Unani systems of medicine, besides this miracle tree has a wide range of nutritional and bioactive compounds, including proteins, essential amino acids, carbohydrates, lipids, fiber, vitamins, minerals, phenolic compounds, phytosterols and others. The miracle tree is endowed with a wide range of pharmacological properties, including anti-diabetic, anti-inflammatory, anti-carcinogenic, antioxidant, cardioprotective, antimicrobial and hepatoprotective activities. However, deeper dimensions of authentic dat

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R, Thirumalaisamy. "Comparative Anti–Alzheimer’s Potential Evaluation of Curcumin and Curcumin Analogues obtained from ZINC Database: An in-Silico Validation." TEXILA INTERNATIONAL JOURNAL OF PUBLIC HEALTH 9, no. 4 (2021): 269–83. http://dx.doi.org/10.21522/tijph.2013.09.04.art023.

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Curcumin and its eleven analogues obtained from the ZINC database were screened for its anti-Alzheimer’s potential validated through in silico approach. Curcumin, eleven curcumin analogues from the ZINC database, and six standard anti-Alzheimer’s drugs were obtained from SWISS ADME and Pub chem database. All obtained molecules were subjected to drug-likeness, molecular docking, and ADMET analysis. Curcumin and eleven curcumin analogues show no violations against five drug-likeness rules, whereas 2 standard drugs (CID¬_11269353, CID_46883536) out of 5 screened standard drug molecules shows viol

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Diya, E. P., Manjima Unni, K. J. Rajimon, N. Elangovan, K. R. Shadakshara Murthy, and Renjith Thomas. "Synthesis, spectral features, electronic structure studies, and molecular docking analysis of a Schiffbase (E)‐1‐(4‐chlorophenyl)‐N‐(nitrophenyl)methanimine from 4‐chloroaniline and 2‐nitrobenzaldehyde." Vietnam Journal of Chemistry 61, no. 5 (2023): 577–93. http://dx.doi.org/10.1002/vjch.202300001.

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AbstractThe compound (E)‐1‐(4‐chlorophenyl)‐N‐(nitrophenyl)methanimine was synthesised and characterised using techniques FTIR, UV‐Vis, NMR and it was compared with the experimental and simulated methods. The compound prepared was optimized using the DFT method employing the basis set B3LYP / cc‐pVDZ. The simulated spectra appeared to be in accordance with the experimental one. The HOMO‐LUMO orbitals and MEP are calculated with the same basis set; the study is chiefly forcasted to the biological activity of the synthesized compound. The wave function regards like localized orbital locator, ele

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Begum, Sk Rameeza, D. Jagadeeswara Rao, K. V. Raghava Rao, Y. Ramakrishna, N. Elangovan, and Renjith Thomas. "Quantum mechanical studies of 5‐amino‐2‐(6‐(2‐hydroxyethyl)‐3‐oxononyl) cyclohex‐2‐enone isolated from a marine algae." Vietnam Journal of Chemistry 60, no. 3 (2022): 362–75. http://dx.doi.org/10.1002/vjch.202100159.

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AbstractThe compound C1 from marine algae was isolated and characterized by FTIR, FT‐Raman and UV‐Vis, with compared to experimental and simulated methods. The compound optimized with DFT method with the WB97XD and 6‐311 + G(2d,p) basis set level. The infrared and Raman spectrum were calculated with same basis set level; the simulated spectrum good agreement with experimental one. The HOMO‐LUMO and MEP also calculated with above mentioned same basis set level; this study is mainly predicted to the biological activity of the titled compound C1. The wave function studies like localized orbital l

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Amaku, F. J., I. E. Otuokere, K. K. Igwe, and O. V. Ikpeazu. "Design of Potential SARS-CoV-2 Inhibitor." European Journal of Engineering Research and Science 5, no. 9 (2020): 1043–48. http://dx.doi.org/10.24018/ejers.2020.5.9.2058.

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This computational study comprises of pharmacophore-base virtual screening of the ZINC database, molecular docking of predicted ligands (pharmacophore agent) against the target protein, SARS-CoV-2 (PDB ID: 5r7y) and the prediction of ADMET descriptors using Swiss ADME and PROTOX-II online web servers. Meanwhile, remdesivir, ZINC72392503, ZINC72809903, ZINC06560017, ZINC76101700, ZINC88423098 and ZINC91600695 had a docking scores of -2.0 Kcal/mol, -6.7 Kcal/mol, -6.4 Kcal/mol, -6.0 Kcal/mol, -6.0 Kcal/mol, -6.0 Kcal/mol and-6.0 Kcal/mol respectively. Meanwhile, ZINC72392503 was selected as the

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Amaku, F. J., I. E. Otuokere, K. K. Igwe, and O. V. Ikpeazu. "Design of Potential SARS-CoV-2 Inhibitor." European Journal of Engineering and Technology Research 5, no. 9 (2020): 1043–48. http://dx.doi.org/10.24018/ejeng.2020.5.9.2058.

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This computational study comprises of pharmacophore-base virtual screening of the ZINC database, molecular docking of predicted ligands (pharmacophore agent) against the target protein, SARS-CoV-2 (PDB ID: 5r7y) and the prediction of ADMET descriptors using Swiss ADME and PROTOX-II online web servers. Meanwhile, remdesivir, ZINC72392503, ZINC72809903, ZINC06560017, ZINC76101700, ZINC88423098 and ZINC91600695 had a docking scores of -2.0 Kcal/mol, -6.7 Kcal/mol, -6.4 Kcal/mol, -6.0 Kcal/mol, -6.0 Kcal/mol, -6.0 Kcal/mol and-6.0 Kcal/mol respectively. Meanwhile, ZINC72392503 was selected as the

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Sengupta, Sounok, Ratul Bhowmik, Satarupa Acharjee, and Suchandra Sen. "http://www.biotech-asia.org/vol18no2/in-silico-modelling-of-1-3-3-substituted-phenyl-prop-2-enoyl-phenyl-thiourea-against-anti-inflammatory-drug-targets/." Biosciences Biotechnology Research Asia 18, no. 2 (2021): 413–21. http://dx.doi.org/10.13005/bbra/2928.

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The main objective of this present study was to analyze the anti-inflammatory activity of the compound 1- 3- [3-(substituted phenyl) prop-2-enoyl) phenyl thiourea against inflammation receptors Secretory Phospholipase A2 (sPLA2-X), Cyclooxygenase-2 (COX-2), Interleukin-1 Receptor-associated Kinase 4 (IRAK4), Tumor Necrosis Factor (TNF-alpha) and Inducible Nitric Oxide Synthase 4 using various in-silico techniques. The 3D structures of the receptors were retrieved from Protein Data Bank in PDB format. The ligand molecule was sketched in Chemdraw Ultra v 10.0. The proteins and the ligand molecul

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Ogbeide, Uyi, Eunice Oriotor, and Henry Okeri. "Molecular docking assessment of the tocolytic potential of phytoconstituents of five medicinal plants used against preterm labour." Journal of Science and Practice of Pharmacy 10, no. 1 (2023): 522–32. http://dx.doi.org/10.47227/jsppharm.v10i1.5.

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Introduction: Preterm labour is currently being treated with a number of medications with untoward side effects, but many medicinal plants have also been found useful. This study aims to assess the tocolytic potentials of the phytoconstituents of Barteria fistulosa, Ficus capensis, Ficus exasperate, Newbouldia laevis and Zingiber officinale. Methods: Phytoconstituents present in these plants were obtained from literature sources, their 3D SDF structures were obtained from PubChem; the protein Beta-2 adrenergic receptor (7DHI) was processed using Chimera and molecular docking was done using PyR

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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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Wagh, Miss Hrutuja. "TRIPHALA: Insilico ADME and Toxicity Prediction by Comparison of Existing Software." International Journal for Research in Applied Science and Engineering Technology 11, no. 10 (2023): 1690–95. http://dx.doi.org/10.22214/ijraset.2023.56234.

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Abstract: Triphala is traditional indian medicine and it is made up of two words TRI+PHALA which means three fruits that are Indian gooseberry {Emblica officinalis} member of family Euphorbiaceae, Black myrobalan {Terminalia chebula} member of family combertaceae Haritaki {Terminalia chebulia] member of family combertaceae. It is a polyphenolic compounds under tannins category and its chemical constituents are Gallic acid, Ellagic acid, Chebulinic acid, Chebulagic acid, Terflavin-A, Corilagin. It balances and rejenuvates the ‘Tridosha Rasayan ’,i.e, Vatta,Pitta and kapaha.The pharmacological a

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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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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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M Gbaj, Abdul. "Symmetrical 1,2-Phenylenediamine Schiff’s Base Derivatives as New Potential Dna Intercalators." Journal of Surgical Case Reports and Images 7, no. 8 (2024): 01–15. https://doi.org/10.31579/2690-1897/208.

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Fifteen symmetrical 1,2-phenylenediamine Schiff’s base derivatives were designed as DNA intercalators. Adsorption, distribution, metabolism, elimination, and toxicity (ADMET) properties and drug-likeliness of the designed compounds were predicted by Swiss-ADME software, and the molecular docking study was performed in the PyRx tool. Four Compounds NHM01, NHM04, NHM06 and NMH11 were synthesized and the structure of each compound was analyzed using Fourier transform infrared spectroscopy (FTIR), 1H NMRand13C NMR. Moreover, the four compounds were in vitro biologically screened for their interact

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M Gbaj, Abdul. "Symmetrical 1,2-Phenylenediamine Schiff’s Base Derivatives as New Potential Dna Intercalators." Journal of Surgical Case Reports and Images 7, no. 9 (2024): 01–15. https://doi.org/10.31579/2690-1897/209.

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Fifteen symmetrical 1,2-phenylenediamine Schiff’s base derivatives were designed as DNA intercalators. Adsorption, distribution, metabolism, elimination, and toxicity (ADMET) properties and drug-likeliness of the designed compounds were predicted by Swiss-ADME software, and the molecular docking study was performed in the PyRx tool. Four Compounds NHM01, NHM04, NHM06 and NMH11 were synthesized and the structure of each compound was analyzed using Fourier transform infrared spectroscopy (FTIR), 1H NMRand13C NMR. Moreover, the four compounds were in vitro biologically screened for their interact

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Dharani Mani, Rajendran K, Rajadevi Ravi, Sathya Annadurai, Ishwaryalakshmi Suresh, and Napolean R. "Synthesis, characterization, and computational evaluation of novel 4-methyl-7-hydroxy coumarin derivatives for potential pharmaceutical applications." World Journal of Biology Pharmacy and Health Sciences 21, no. 3 (2025): 190–205. https://doi.org/10.30574/wjbphs.2025.21.3.0208.

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A novel class of molecules has been synthesized and characterized in this study using the Pechmann condensation method. These molecules are derived from 4-methyl-7-hydroxycoumarin, 12-substituted benzaldehyde, and imidazole. As a result of their wide range of applications in various industries, it is believed that these compounds hold significant potential, particularly with regard to pharmaceuticals, cosmetics, and agrochemicals. A wide range of analytical techniques, including IR, 1H NMR, and 13C NMR, were employed to thoroughly characterize the synthesized compounds. Furthermore, computatio

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Aswathi, K. M.*1 Aiswarya lakshmi T.1 Shahala1 Thanuja ameen K. P.1 Swathi K. P.2. "Golden Spice for The Fight; Unearthing Curcumin's Anticancer Secrets." International Journal of Pharmaceutical Sciences 2, no. 12 (2024): 1305–23. https://doi.org/10.5281/zenodo.14375901.

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Curcumin is a bright yellow chemical produced by plants of the Curcuma longa species. It is the principal curcuminoid of turmeric (Curcuma longa), a member of the ginger family, Zingiberaceae. Curcumin incorporates a seven-carbon linker and three major functional groups: an α, β- unsaturated β- diketone moiety and an aromatic O- methoxy - phenolic group. Curcumin has several drawbacks that limit its potential as a therapeutic agent. One of the most common approaches to overcoming these limitations is to design and synthesis some curcumin analogues which contain some heterocycli

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Anand, Jigisha, Tanmay Ghildiyal, Aakanksha Madhwal, Rishabh Bhatt, Devvret Verma, and Nishant Rai. "Computational guided approach for drug repurposing against SARS-CoV-2." Future Virology 16, no. 3 (2021): 211–43. http://dx.doi.org/10.2217/fvl-2020-0403.

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Background: In the current SARS-CoV-2 outbreak, drug repositioning emerges as a promising approach to develop efficient therapeutics in comparison to de novo drug development. The present investigation screened 130 US FDA-approved drugs including hypertension, cardiovascular diseases, respiratory tract infections (RTI), antibiotics and antiviral drugs for their inhibitory potential against SARS-CoV-2. Materials & methods: The molecular drug targets against SARS-CoV-2 proteins were determined by the iGEMDOCK computational docking tool. The protein homology models were generated through SWIS

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Mildawati, Mildawati, and Muhammad Samudra Ilham. "In silico analysis of secondary metabolites from Abrus precatorius L. leaves as a novel approach to breast cancer treatment." Journal of Pharmacy & Pharmacognosy Research 13, no. 1 (2025): 86–97. http://dx.doi.org/10.56499/jppres23.1871_13.1.86.

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Context: Breast cancer, characterized by abnormal growth in breast tissue with potential invasion into other body parts, poses significant challenges in treatment due to the associated negative implications of conventional therapies like radiation, chemotherapy, and surgery. Abrus precatorius, a plant species from the Leguminosae family, offers an alternative herbal approach for cancer therapy due to its leaves' antioxidant and antiproliferative properties. Aims: To evaluate the bioactivity of A. precatorius leaf compounds against the epidermal growth factor receptor (EGFR) protein within the

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Muhammed, Amanat, Tawhid Muhammad, and Shahid-Ud-Daula A.F.M. "Anthelmintic activity of Zingiber roseum rhizomes against Pheretima posthuma: In vitro and in silico approach." International Journal of Scientific Research in Chemistry (IJSRCH) 7, no. 1 (2022): 1–15. https://doi.org/10.5281/zenodo.7303136.

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<strong>Abstract</strong> <strong>Background : </strong>The goal of this study was to investigate the anthelmintic activity of a methanol extract of <em>Zingiber roseum</em> rhizome (ZRR) in an experimental model, followed by an in silico molecular docking study and an ADMET analysis. <strong>Methods : </strong>A worm called <em>Pheretima posthuma</em> was used to test the anthelmintic activity. Then, molecular docking study was performed of identified compounds of <em>Z.roseum </em>rhizome from HPLC namelycatechin hydrate, epicatechin, trans-ferulic acid, rosmarinic acid,quercetin, myricetin,

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Mala, K., A. Logeshwaran, S. Kathiravan, V. Umabarathi, and P. Ravikumar. "Virtual screening, Docking and ADMET analysis of bioactive compounds from the Indian medicinal plants for the treatment of Diabetes Mellitus." Journal of Ayurvedic and Herbal Medicine 9, no. 2 (2023): 89–97. http://dx.doi.org/10.31254/jahm.2023.9207.

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Background: Diabetes mellitus (DM) is a metabolic condition defined by persistent hyperglycemia caused by either insufficient insulin production by the pancreas or inability of peripheral target tissues to respond to normal insulin concentrations. The present study was designed to find the bioactive compounds from the Indian medicinal plants for the treatment of Diabetes mellitus using Virtual screening, Docking and ADMET studies. The 3D structure of phytocompounds was obtained using IMPPAT and PubChem database. The Lipinski rule of five for all the phytocompounds was tested using SwissADME. T

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Manoharan, Sowmya Priya, Yadav Sangilimuthu Alagar, Suvathika Gnanaselvan, Soundara Rajan Thangavelu, and Samy Venkataa Suresh Muni. "Tragia plukenetii Radcl.-Sm.: Anticancer, anti-migration potential on A549 cell line and molecular docking analysis on Lung cancer receptors – A systematic study." Research Journal of Biotechnology 18, no. 6 (2023): 79–89. http://dx.doi.org/10.25303/1806rjbt079089.

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Lung cancer is a terrible disease with highest mortality. Although, several modern medications saved many lives but side effects remain dreadful. The natural remedy is needed to overcome the side effects of the lung cancer treatment. Tragia plukenetii belongs to Euphorbeaceae family reported for good ethnopharmacological property which remains unexplored in its anticancer prognosis. This study focusses on cytotoxicity analysis of T. plukenetti extract against A549 cell line and L929 by MTT assay. Scratch assay was done to evaluate their anti-migratory effect against A549 cell line. GC-MS techn

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Marimuthu, Shakti Chandra Vadhana, Jayaprabhakaran Murugesan, Ewa Babkiewicz, et al. "Pharmacoinformatics-Based Approach for Uncovering the Quorum-Quenching Activity of Phytocompounds against the Oral Pathogen, Streptococcus mutans." Molecules 28, no. 14 (2023): 5514. http://dx.doi.org/10.3390/molecules28145514.

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Streptococcus mutans, a gram-positive oral pathogen, is the primary causative agent of dental caries. Biofilm formation, a critical characteristic of S. mutans, is regulated by quorum sensing (QS). This study aimed to utilize pharmacoinformatics techniques to screen and identify effective phytochemicals that can target specific proteins involved in the quorum sensing pathway of S. mutans. A computational approach involving homology modeling, model validation, molecular docking, and molecular dynamics (MD) simulation was employed. The 3D structures of the quorum sensing target proteins, namely

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Shami, Ashwag, Nada K. Alharbi, Fatimah A. Al-Saeed, et al. "In Silico Subtractive Proteomics and Molecular Docking Approaches for the Identification of Novel Inhibitors against Streptococcus pneumoniae Strain D39." Life 13, no. 5 (2023): 1128. http://dx.doi.org/10.3390/life13051128.

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Streptococcus pneumoniae is a notorious Gram-positive pathogen present asymptomatically in the nasophayrnx of humans. According to the World Health Organization (W.H.O), pneumococcus causes approximately one million deaths yearly. Antibiotic resistance in S. pneumoniae is raising considerable concern around the world. There is an immediate need to address the major issues that have arisen as a result of persistent infections caused by S. pneumoniae. In the present study, subtractive proteomics was used in which the entire proteome of the pathogen consisting of 1947 proteins is effectively decr

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Ambedkar, Rahul Dev, Amar P. Garg, and Payal Mago. "Homology Modelling and Molecular Docking Studies of Spike Protein in SARS-CoV-2." Biosciences Biotechnology Research Asia 21, no. 4 (2024): 1507–17. https://doi.org/10.13005/bbra/3321.

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ABSTRACT: The COVID-19 pandemic, caused by SARS-CoV-2, has posed substantial global health challenges, highlighting the urgent need for effective antiviral treatments. This study utilizes homology and molecular docking to identify potential natural compound inhibitors targeting the SARS-CoV-2 spike protein. The spike protein sequence was sourced from the Swiss-Prot database and modeled using MODELLER 10.3, employing templates from the Protein Data Bank (PDB). The constructed model underwent validation via Ramachandran plot analysis and MolProbity scores, confirming its reliability for subseque

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Ghassan Hameed, Huda, Hayder B. Sahib, and Zahraa Sabbar Omran. "Investigating the anti-carcinogenic potential action of 1,2,3 triazole core compounds: impact of introducing an aldehyde or Nitro group, integrating cell line studies, and in silico ADME and protein target prediction." Pharmacia 71 (June 14, 2024): 1–9. http://dx.doi.org/10.3897/pharmacia.71.e123794.

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The development of novel chemotherapeutic drugs begins with the suppression of cancer and angiogenesis. Ringed compounds with one or more heteroatoms are known as heterocyclic compounds. In organic chemistry and the pharmaceutical sector, heterocyclic compounds containing nitrogen atoms are valuable. In pharmaceutical chemistry, molecules containing a 1,2,3-triazole skeleton are particularly favored. They have great stability, making it simple to bind them to biomolecular targets. In this work, two 1,2,3-triazole scaffolds containing new chemical entities were assessed using the MTT assay agai

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Banothu, Devendar, Ramu Guda, Rambabu Palabindela, Prabhakar Myadaraveni, Rajashekar Korra, and Mamatha Kasula. "N-Alkylation Hybrids: Synthesis, Characterization, Anticancer Properties and Computational Insights." Asian Journal of Chemistry 37, no. 4 (2025): 893–908. https://doi.org/10.14233/ajchem.2025.33467.

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A series of (E)-2-(2-(anthracen-9-ylmethylene)hydrazinyl)-4-(pyrrolidin-1-ylmethyl)thiazole (7a-l) were synthesized and evaluated for their in vitro anticancer activity against three human cancer cell lines of MCF-7 (breast), A549 (lung) and HepG2 (liver). In this study, cisplatin served as the positive control. The results showed that the synthesized compounds 7c, 7g, 7i, 7j and 7l demonstrated promising activity against all three cancer cell lines. Notably, compound 7j exhibited higher activity than the standard drug cisplatin against MCF-7, A549 and HepG2, with IC50 values of 9.08 ± 0.32 µM

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Ghassan, Hameed Huda, Hayder B. Sahib, and Omran Zahraa Sabbar. "Investigating the anti-carcinogenic potential action of 1,2,3 triazole core compounds: impact of introducing an aldehyde or Nitro group, integrating cell line studies, and in silico ADME and protein target prediction." Pharmacia 71 (June 14, 2024): 1–9. https://doi.org/10.3897/pharmacia.71.e123794.

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The development of novel chemotherapeutic drugs begins with the suppression of cancer and angiogenesis. Ringed compounds with one or more heteroatoms are known as heterocyclic compounds. In organic chemistry and the pharmaceutical sector, heterocyclic compounds containing nitrogen atoms are valuable. In pharmaceutical chemistry, molecules containing a 1,2,3-triazole skeleton are particularly favored. They have great stability, making it simple to bind them to biomolecular targets. In this work, two 1,2,3-triazole scaffolds containing new chemical entities were assessed using the MTT assay agai

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Ameji, John Philip, Adamu Uzairu, Gideon Adamu Shallangwa, and Sani Uba. "Theoretical Investigation and Design of Bioactive Quinoline Derivatives as Inhibitors of DNA Gyrase of Salmonella typhi." Malaysian Journal of Pharmaceutical Sciences 22, no. 1 (2024): 1–20. http://dx.doi.org/10.21315/mjps2024.22.1.1.

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The ever-increasing rate of resistance to existing antibiotics by Salmonella typhi has made the search for novel drug candidates a necessity. In this study, Molecular docking technique was used to screen 18 bioactive quinoline derivatives against DNA gyrase of Salmonella typhi using PyRx graphical user interface of AutoDock Vina software. Ligand with the best binding affinity against the target macromolecule was used as prototype to design novel analogues with enhanced potencies. With the aid of Swiss ADME online server and Osiris DataWarrior v5.5.0 programme, the absorption, distribution, met

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Nabiya, Farnaz, Anchana Devi Chenniappan, and Rajamiriyam Marichamy. "Plant-derived Bioactive Compounds Targeting MMP-9 for Treatment of Endometrial Carcinoma: An In silico Study." Journal of Plant Science Research 38, no. 2 (2023): 701–15. http://dx.doi.org/10.32381/jpsr.2022.38.02.24.

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Endometrial cancer, also called uterine cancer, is the second most common and fourth leading cause of death among gynecological problems in the world. Matrix metalloproteinase-9 (MMP-9) has been found to play an important role in the formation and metastases of endometrial cancer. Thus, this study investigates the naturally anti-inflammatory compounds available from plant sources that can target the MMP-9 by various in silico approaches. The target 1L6J (Crystal structure of human matrix metalloproteinase-9) structure was retrieved from the PDB database. Five plant compounds were selected base

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K, Aswin, and Shabna Roupal Morais. "Unlocking the therapeutic potential of nolatrexed in glioblastoma multiforme through quantum mechanics, network pharmacology, molecular docking and ADMET analysis." Turkish Computational and Theoretical Chemistry 9, no. 2 (2024): 96–110. https://doi.org/10.33435/tcandtc.1518215.

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Introduction: Glioblastoma multiforme (GBM) is a highly aggressive brain tumor that remains challenging to treat due to its resistance to conventional therapies. Despite advances in cancer research, GBM patients face low survival rates often surviving only a few months to a year after diagnosis. Nolatrexed shows notable pharmacological effects and promising therapeutic potential. We explore its interactions, pharmacokinetics and toxicity using computational tools Methods: In-silico investigations were conducted to analyse nolatrexed interactions with GBM targets using network pharmacology whic

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M. Mukadam, Marwa, and Deepali M. Jagdale. "In silico ADME/T Prediction of Steroidal Chalcone derivatives using Swiss ADME and OSIRIS explorer." Research Journal of Pharmacy and Technology, February 20, 2024, 843–48. http://dx.doi.org/10.52711/0974-360x.2024.00130.

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Cancer is the most devastating and widespread disease all over the globe. To overcome drug resistance, new drugs need to be developed that are target specific. Previously designed ten steroidal chalcone derivatives were assessed for their pharmacokinetic profile and toxicity. The present study describes the evaluation of these derivatives for their ADME profile and toxicity using Swiss ADME and OSIRIS web tools. Structures of designed steroidal chalcone derivatives and progesterone (standard) were converted into canonical SMILES format by using Swiss ADME web tool. These structures were submit

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Raj, Ruhani, Charu Parjapati, Minakshi Garg, and Anupreet Kaur. "Discovery of New Symmetrical and Asymmetrical 1,4-dihydropyridine Derivatives as Potential Antihypertensive Agents: An In silico Evaluation." Current Hypertension Reviews 21 (December 16, 2024). https://doi.org/10.2174/0115734021328359241206073629.

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Introduction: Hypertension is a worldwide problem that affects people of all ethnicities and social groups. Its mortality rate has been steadily increasing. However, several pharmacological compounds have been used to manage hypertension and related issues. Calcium Channel Blockers (CCBs) based on Dihydropyridine (DHP) are used as first-line therapy. It is well established that simple adjustments to an existing medicine's fundamental structure can considerably improve its efficacy. Materials and Methods: The purpose of this research study was to create potential antihypertensive drugs utilizin

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Punde, Sharvari Kulkarni, Pramodkumar P. Gupta, Mala M. Parab, et al. "Phytochemicals from ginger with anti-viral property as a COVID-19, Mpro inhibitor – An In-Silico study." Asia Pacific Journal of Molecular Biology and Biotechnology, May 30, 2024, 160–68. http://dx.doi.org/10.35118/apjmbb.2024.032.2.18.

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The prompt and globally widespread of a novel Severe Acute Respiratory Syndrome Coronavirus 2 (SARS-CoV-2) has created an immediate need to invent new and novel management in the treatment of COVID-19. Thus, this study aims to study the phytochemicals found in ginger that may exhibit anti-viral properties against COVID-19 main protease (Mpro). Here we have screened the compounds having anti-viral properties from ginger deposited in the IMPATT database, screened with ADMET (SWISS-ADME) properties, followed by the molecular docking using the Autodock-Pyrx tool with main protease of SARs-COV-2. T

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MANDAL, SAJAL, and SHUBHAM WANARASE. "IN SILICO APPROACH TO IDENTIFY POTENTIAL ANTI-PSORIATIC COMPOUNDS FROM CURCUMA LONGA." Innovare Journal of Medical Sciences, July 6, 2023, 1–6. http://dx.doi.org/10.22159/ijms.2023.v11i4.47979.

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Objectives: Psoriasis is a type of skin disease which is accompanied with over production of keratinocytes, itchiness, and scaly skin. In this study, an attempt was made to recognize naturally occurring phytocompounds from the plant Curcuma longa which can be helpful in treating psoriasis using molecular docking techniques. Methods: The protein associated to the mechanism of psoriasis was obtained from the protein data bank database, along with retrieving the phytocompounds from C. longa. The phytocompounds were docked with the protein using PyRx docking. Further, analysis was done using Swiss

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