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Journal articles on the topic 'SWISS ADME'

Author: Grafiati

Published: 5 June 2025

Last updated: 1 August 2025

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1

Alsedfy, M. Yasser, A. A. Ebnalwaled, Mona Moustafa, and Alaa Hassan Said. "Dextran-IONPs ADME study using SWISS ADME – in silico study." International Journal of Research Publication and Reviews 6, no. 1 (2025): 2407–9. https://doi.org/10.55248/gengpi.6.0125.0432.

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Jyoti V. Mali, Jyoti V. Mali, Pratibha R. Adnaik Pratibha R. Adnaik, and Rahul S. Adnaik Rahul S. Adnaik. "Computational ADME Modeling of Selected Terpenoids Using Swiss ADME." International Journal of Pharmaceutical Research and Applications 10, no. 3 (2025): 1704–16. https://doi.org/10.35629/4494-100317041716.

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Terpenoids, a large and diverse class of naturally occurring organic compounds, have shown significant therapeutic potential, including antimicrobial, anticancer, and anti-inflammatory properties. However, the pharmacokinetic behavior of terpenoids, particularly their absorption, distribution, metabolism, and excretion (ADME) profiles, remains a critical factor in their drug development process. Computational ADME modeling has emerged as a powerful tool for earlystage screening of bioactive compounds, enabling the efficient prediction of pharmacokinetic properties and drug-likeness. This revie

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3

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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4

ND, Nizamuddin, Roopa D, Pramodini Alla, Afshin Shams Shaik, Vamshi Kumar Achari P, and Sudhakar Reddy Kapu. "In – Silico Biological Evaluation of Anticancer Drugs - SWISS ADME." Future Journal of Pharmaceuticals and Health Sciences 4, no. 2 (2024): 39–55. http://dx.doi.org/10.26452/fjphs.v4i2.604.

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The aim of the present work is to prepare anti-cancer drugs through In – Silico Biological Evaluation using SWISS ADME. The new Swiss ADME web tool, which includes in-house expert methods like the BOILED-Egg, Ilogp, and Bioavailability Radar, provides free access to a pool of quick yet reliable predictive models for physicochemical properties, pharmacokinetics, drug-likeness, and medicinal chemistry friendliness. It is developed to predict various pharmacodynamics and pharmacokinetics properties of small molecules, helping researchers in the drug discovery and development process. Researchers

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ND, Nizamuddin. "In – Silico Biological Evaluation of Anticancer Drugs - SWISS ADME." In – Silico Biological Evaluation of Anticancer Drugs - SWISS ADME 4, no. 2 (2024): 39–55. https://doi.org/10.5281/zenodo.14651647.

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The aim of the present work is to prepare anti-cancer drugs through <em>In – Silico</em> Biological Evaluation using SWISS ADME. The new Swiss ADME web tool, which includes in-house expert methods like the BOILED-Egg, Ilogp, and Bioavailability Radar, provides free access to a pool of quick yet reliable predictive models for physicochemical properties, pharmacokinetics, drug-likeness, and medicinal chemistry friendliness. It is developed to predict various pharmacodynamics and pharmacokinetics properties of small molecules, helping researchers in the drug discovery and development p

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6

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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7

Mishra, Shweta, and Rashmi Dahima. "IN VITRO ADME STUDIES OF TUG-891, A GPR-120 INHIBITOR USING SWISS ADME PREDICTOR." Journal of Drug Delivery and Therapeutics 9, no. 2-s (2019): 366–69. http://dx.doi.org/10.22270/jddt.v9i2-s.2710.

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Predicting the absorption, distribution, metabolism and elimination (ADME) profile of drug candidates before their synthesis, in the early stage of drug discovery, could help in selecting candidates with the less critical ADME profile. In vivo ADME assessment is found to be costly, time consuming and involve the lives of animals, so the in vitro ADME analysis is better, cheaper and provides accurate results quickly. TUG-891 is a GPR-120 inhibitor under clinical trials. The aim of the present study is to predict the in vitro ADME studies of TUG-891, to know the expected outcome of the clinical

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8

Putri, Arina Amalia, Nurina Tahta Afwi Maulina, and Puspa Hening. "In Silico Evaluation of Drug-Likeness and ADME Properties of Parkia timoriana Phytochemicals for Potential Therapeutic Applications." International Journal of Research and Review 12, no. 6 (2025): 409–16. https://doi.org/10.52403/ijrr.20250648.

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Parkia timoriana, known locally as “Kedawung”, has long been used in traditional medicine and is recognized for potential therapeutic effects. This study aimed to evaluate the pharmacokinetic profiles and target interactions of three dominant seed-derived compounds—Oleic Acid, 1H-Imidazole, 2- (diethoxy methyl), and Methyl Stearate—through in silico approaches. Canonical SMILES data were retrieved from PubChem and analyzed using Swiss ADME and Swiss Target Prediction. All three compounds exhibited favorable molecular weights and TPSA values within the optimal range for passive absorption. 1H-i

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9

Popova, L. M., Yu G. Bazarnova, and E. I. Pochkaeva. "Prediction of the spectrum of biological activity of oxidation products of fluorinated esters of resin acids." Translational Medicine 10, no. 5 (2023): 377–88. http://dx.doi.org/10.18705/2311-4495-2023-10-5-377-388.

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Background. Derivatives of diterpenes, in particular, resin acids, are of interest for the creation of pharmacological substances with a wide spectrum of action.Objective. To perform a predictive assessment of the biological activity of oxidation products of fluorinated esters of resin acids.Design and methods. Predictive assessment of the biological activity of the oxidation products of fluorinated esters of resin acids (I–VIII) was carried out using the PASS-online software. The prediction of physico-chemical and pharmacological properties of the studied compounds was carried out using the S

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10

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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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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Anushree, Suga1 Ashwini Paschapur1 Somashekhar M. Metri* Trupti A. Hunnura2 Hanamant B. Sannakki2. "An Approach Of Computer Aided Drug Design (CADD) Tools For In-silico Evaluation Of Various Derivatives Of Antidiabetic Standard Drugs." International Journal in Pharmaceutical Sciences 2, no. 10 (2024): 987–97. https://doi.org/10.5281/zenodo.13955358.

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An in-silico ADME/T study utilizing Swiss ADME software was conducted on novel derivatives of standard antidiabetic drugs, revealing reduced toxicity levels compared to existing medications. Docking scores showed significant interactions with antidiabetic and antitubercular properties, successfully binding to protein PDB IDs 8Q0T and 1H5U. Predictive analysis yielded Pa and Pi values (0-1), indicating promising antidiabetic activity. These findings suggest the derivatives' potential for development into enhanced efficacy antidiabetic compounds, opening new avenues for antidiabetic drug discove

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13

Ahmedova, Nigar E. "1,3,5-TRIAZINE DERIVATIVES SYNTHESIS AND POTENTIAL BIOLOGICAL TARGETS PREDICTION AND ADME PROFILING." New Materials, Compounds and Applications 9, no. 1 (2025): 142–53. https://doi.org/10.62476/nmca.91142.

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In order to synthesize TAP complexes, the reactions of metal-activated nitriles obtained from their reactions with metals were carried out with ammonia. The reaction of N,N-dimethylsianamide with Zn(CH3COO)2 resulted in the formation of the corresponding bis-(2,4-bis-(N,N-dimethylamino)-1,3,5-triazapentadienato Zn(II)) complex, which was confirmed by mass spectrometry analysis. Continuing the research in this direction, reactions were carried out with other derivatives of acetonitrile, CHBr2CN and CCl3CN, leading to the formation of a new product. Specifically, dissolving the reaction product

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14

Reddy, Yenumala Vamshidhar. "Swiss ADME predictions of phytoconstituents present in Ocimum sanctum Linn." Journal of Pharmacognosy and Phytochemistry 12, no. 5 (2023): 17–26. http://dx.doi.org/10.22271/phyto.2023.v12.i5a.14708.

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15

Sarvade, Aishwarya D. "Prediction of annona squamosa by using tools Swiss ADME and PubChem." International journal of therapeutic innovation 2, no. 4 (2024): 188–91. http://dx.doi.org/10.55522/ijti.v2i4.0058.

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Annona squamosa L. Belongs to the Annonaceae family and is one of the basic dietary plants.It is edible fruits & called as "custard apple”. In Annona squamosa consisting chemical constituent like ferulic acid,chlorogenic acid and caffeic acid etc.The main goal of our study to determination of chemical compound or phytoconstitutents which is predicted by using the ADME/T ,MOL.Soft and also Pubchem software etc.So the ferulic acid having GI absortion rate is good as compared to chlorogenic acid but the comparision between ferulic acid and caffeic acid the caffeic acid determine the high GI a

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16

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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18

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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Mazen Mohammed Jwaid, Karima Fadhil Ali, and Mayada Hadi Abd-alwahab. "Synthesis, Antibacterial study and ADME Evaluation of Novel Isonicotinoyl Hydrazide Derivative Containing 1,3,4-Oxadiazole Moiety." Al Mustansiriyah Journal of Pharmaceutical Sciences 20, no. 4 (2022): 113–21. http://dx.doi.org/10.32947/ajps.v20i4.781.

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Novel derivative of isoniazid containing 1,3,4-oxadiazole pharmacophore has been synthesized. The chemical structure of the compound was characterized and confirmed by using FT-IR and 1H-NMR spectroscopy.  The desired compound was tested against gram-positive and gram-negative bacteria using agar well-diffusion technique for their ability as antibacterial agent and showed good antibacterial activity against gram-negative bacteria and gram-positive bacteria. In addition, ADME evaluations were performed using Swiss ADME to predict if the synthesized compound can be given orally, the

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Achar, S. S., L. Pethakamsetty, A. A. Pathan, N. R. Parine, and S. Vinjamuri. "ADME Analysis of Crude Extracts of Exacum bicolor Roxb. and in vitro Screening for Antioxidant, Antimicrobial and Cytotoxicity Assays." Asian Journal of Chemistry 34, no. 10 (2022): 2633–38. http://dx.doi.org/10.14233/ajchem.2022.23847.

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With the increase in medical pandemics caused by emerging and re-emerging microbial pathogens, topping multi drug resistance, there is always a dire requirement for the novel drugs to treat diseases. In view of the imperative need for lead molecules addressing ailments, the authors have extended their phytochemical studies on the crude extracts of Exacum bicolor Roxb, to in silico ADME analysis followed by in vitro screening for biological activities. In present study, the crude extracts of E. bicolor are subjected to GC-MS analysis and a total of 32 phytoconstituents were identified and consi

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Kumar Gurjar, Vinod, Dodiya Raj Mukeshbhai, Kushwaha Raju, and Subhash Devanshi Parekh. "Design synthesis in-silico study and biological evaluation of quinoline derivatives as potential antibacterial agents." Journal of Medical Pharmaceutical and Allied Sciences 12, no. 4 (2023): 6001–11. http://dx.doi.org/10.55522/jmpas.v12i4.5080.

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The purpose of this article is to synthesize some novel quinoline-3-Carboxylic acid derivatives, analyze them, and assess their antibacterial potential. With the help of elemental analysis, IR, NMR, and mass spectral data, the synthesized derivatives were identified. Derivatives' antibacterial activity was determined using the cup and plate diffusion method. At doses of 50 μg/ml and 100 μg/ml, the substance demonstrated substantial antibacterial potential against the tested strains. To predict the pharmacokinetic properties (ADME) of these derivatives, in-silico investigations were also carrie

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Gurjar, Vinod Kumar, Shruti Shukla, Nirav Gondaliya, and Nityaraj Puwar. "Design, Synthesis, in Silico Study and Biological Evaluation of 1,8-Naphthyridine Derivatives as Potential Antibacterial Agents." Oriental Journal Of Chemistry 39, no. 2 (2023): 320–34. http://dx.doi.org/10.13005/ojc/390211.

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The purpose of this article is to synthesize some novel 1,8-Naphthyridine-3-Carboxylic acid derivatives, analyze them, and assess their antibacterial potential. With the help of elemental analysis, IR, NMR, and mass spectrum data, the synthesized derivatives were identified. Derivatives' antibacterial activity was determined using the cup and plate diffusion method. At doses of 50 μg/ml and 100 μg/ml, the substance demonstrated substantial antibacterial potential against the tested strains. To predict the pharmacokinetic properties (ADME) of these derivatives, in silico investigations were als

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Nagaladinne, Nizamuddin, Abdul Ahad Hindustan, and Devanna Nayakanti. "Design, Synthesis and Molecular Modelling Studies of 1-Methyl-3-(4-Substituted phenyl-1,3- thiazol-2-yl)-2-(pyridin-3-yl)-2,3-dihydroquinazolin-4(1H)-ones as Potent Anticancer Agents." Asian Journal of Chemistry 32, no. 12 (2020): 3067–74. http://dx.doi.org/10.14233/ajchem.2020.22930.

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The present study involves the design, synthesis, characterization and molecular docking studies of biologically active quinazolin-4-ones, which were synthesized by condensing 2-amino-4-substituted phenylthiazole with N-methylbenzoxazin-4-one. The N-methylbenzoxazin-4-one and 2-amino-4- substituted phenylthiazole were synthesized from N-methylanthranilic acid and substituted ketones, respectively. The ADME properties determined the synthetic accessibility of quinazolin-4-ones by in silico Swiss ADME. The colorectal anticancer screening was done by using cell HT-29 human colorectal adenocarcino

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Pathade, Parag, Vinod Bairagi, Shraddha Vaishnav, and Shraddha Dingare. "To Synthesize and Characterize Metabolite Enalapril: PKPD and Toxicity Predictions by Computational Approaches." INTERNATIONAL JOURNAL OF DRUG DELIVERY TECHNOLOGY 14, no. 02 (2024): 948–54. http://dx.doi.org/10.25258/ijddt.14.2.52.

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Enalapril is a prodrug that facilitates the transformation of angiotensin I to angiotensin II, an ingredient that brings constriction of blood vessels by action of the enzyme angiotensin-converting enzyme (ACE). Reversed-phase high-performance liquid chromatography (RP-HPLC) method is the focus of this work, which also includes its characterization, optimization, and synthesis. The objective is to correctly, precisely, and sensitively determine both enalapril and its synthesized metabolite, enalaprilat, when present as an impurity. The paper also forecasts the ADME and toxicity characteristics

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Sravika, Nagamalla, Saketha Priya, Noota Divya, et al. "Swiss ADME properties screening of the phytochemical compounds present in Bauhinia acuminata." Journal of Pharmacognosy and Phytochemistry 10, no. 4 (2021): 411–19. http://dx.doi.org/10.22271/phyto.2021.v10.i4e.14193.

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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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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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K., Vijayalakshmi, Gayathri Gunalan, and Balabhaskar R. "Molecular Docking Studies of Ocimum Americanum Secondary Metabolites Against SARS-Cov-2 Spike Protein." Biomedicine 43, no. 1 (2023): 94–103. http://dx.doi.org/10.51248/.v43i1.1716.

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Introduction and Aim: The outbreak of Covid-19 pandemic since December 2019 has raised serious global health concern. Because of rapid human to human transmission and non-availability of clinically proven drugs or vaccines, this Covid-19 pandemic has created a great threat to mankind. Many naturally derived molecules are being investigated for the treatment of Covid-19. Ocimum americanum is one such significant medicinal plant possessing a variety of biological activities. Materials and Methods: In the present study, seven phytochemicals were selected from O. americanum and were docked against

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Triveni, S., C. Naresh Babu, E. Bhargav, and M. Vijaya Jyothi. "in silico Design, ADME Prediction, Molecular Docking, Synthesis of Novel Triazoles, Indazoles & Aminopyridines and in vitro Evaluation of Antitubercular Activity." Asian Journal of Chemistry 32, no. 11 (2020): 2713–21. http://dx.doi.org/10.14233/ajchem.2020.22790.

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To design and synthesize novel triazoles, indazoles and aminopyridines from various (thiophene-2-yl)prop-2-en-1-one derivatives as antitubercular leads by in silico and in vitro methods. in silco Drug design, ADME prediction and molecular docking studies were performed to assess drug likeliness and antitubercular potential of all 30 novel triazoles, indazoles and aminopyridines. in silico Drug design studies revealed that the synthetic routes applied were appropriate according to the calculations of Swiss-ADME that measure synthetic accessibility. Most of the synthesized compounds found to hav

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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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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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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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Padariya, Aelvish D., Nirbhay K. Savaliya, Milan P. Dhaduk, et al. "Synthesis, Characterization and Biological Applications of Substituted Indolo[2,1-b]quinazolin-12(6H)-one Based Rhenium(I) Organometallic Compounds." Acta Chimica Slovenica 71, no. 2 (2024): 334–52. http://dx.doi.org/10.17344/acsi.2023.8579.

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The Re(I) organometallic compounds [(Re(CO)3L1–6)Cl], where ligands L are tryptanthrin derivatives, prepared and characterized by various spectroscopic techniques. To assess the binding capacities and binding manner, tests of calf thymus DNA under the impact of organometallic complexes were conducted using absorption titration and viscosity measuring techniques. Data from the research mentioned above point to an intercalation type of binding, which was verified by the docking study. Swiss ADME tools were used to carry out an ADME study. The work focuses on computing the molecular orbital energ

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Lestari, Nur Ayu, Muhammad Isrul, Dwi Syah Fitrah Ramadhan, and Fatahu. "Skrining Virtual Berbasis Farmakofor Dari Database Bahan Alam Sebagai Inhibitor Alosterik Mutan T790M/C797 EGFR Untuk Penemuan Obat Kanker Paru." Jurnal Pharmacia Mandala Waluya 3, no. 3 (2024): 168–86. http://dx.doi.org/10.54883/jpmw.v3i3.102.

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Virus korona merupakan penyakit menular berbahaya yang disebabkan oleh virus baru (SARS-CoV-2). Usaha untuk mengeksplorasi bahan-bahan alam aktif sebagai anti-virus terus dilakukan. Salah satu tanaman lokal Indonesia yang dapat menghambat SARS-CoV-2 protein spike yaitu herba sambiloto (Andrographis paniculata) secara in silico, akan tetapi aktivitasnya terhadap mutan D614G SARS-CoV-2 belum diketahui. Tujuan dari penelitian ini yaitu untuk mengkaji aktivitas metabolit andrographolide dan turunannya dalam herba sambiloto (Andrographis paniculata) terhadap mutasi D614G SARS-CoV-2 protein spike se

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Vitasari, Riski, Muhammad Isrul, and Dwi Syah Fitrah Ramadhan. "Kajian Aktivitas Metabolit Andrographolide dan Turunannya Dalam Herba Sambiloto (Andrographis paniculata) Terhadap Mutasi D614G SARS-CoV-2 Protein Spike Secara In Silico." Jurnal Pharmacia Mandala Waluya 1, no. 6 (2022): 290–304. http://dx.doi.org/10.54883/28296850.v1i6.282.

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Virus korona merupakan penyakit menular berbahaya yang disebabkan oleh virus baru (SARS-CoV-2). Usaha untuk mengeksplorasi bahan-bahan alam aktif sebagai anti-virus terus dilakukan. Salah satu tanaman lokal Indonesia yang dapat menghambat SARS-CoV-2 protein spike yaitu herba sambiloto (Andrographis paniculata) secara in silico, akan tetapi aktivitasnya terhadap mutan D614G SARS-CoV-2 belum diketahui. Tujuan dari penelitian ini yaitu untuk mengkaji aktivitas metabolit andrographolide dan turunannya dalam herba sambiloto (Andrographis paniculata) terhadap mutasi D614G SARS-CoV-2 protein spike se

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Kumaraswamy, Srinivasan, Geetha Arumugam, Ashok Kumar Pandurangan, Vasantha Srinivasan Prabhakaran, and RADHAKRISHNAN NARAYANASWAMY. "MOLECULAR DOCKING ANALYSIS OF ORGANIC ACIDS (OA) FROM HONEY AS MODULATORS OF HUMAN FERRITIN, TRANSFERRIN, AND HEPCIDIN." Journal of microbiology, biotechnology and food sciences 12, no. 5 (2023): e5743. http://dx.doi.org/10.55251/jmbfs.5743.

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Organic acids (OA) have been known to regulate both the availability and absorption of non-heme iron. Honey contains 0.57 % of organic acids (OA). These prompt us to carry out the present study, where fifty-three selected (honey) ligands were assessed on the docking behavior of human Ferritin, Transferrin, and Hepcidin using the PatchDock method. Furthermore, Molecular physicochemical and Absorption, Distribution, Metabolism, and Excretion (ADME) analyses were also carried out using Molinspiration and Swiss ADME online servers, respectively. Molecular Physico-chemical analysis has shown that a

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Chandrika P, Udaya. "In-silico approach: predictive ADME/T properties and ACE inhibitory action of isolated compounds of Aspidopterys sps." Journal of Medical pharmaceutical and allied sciences 13, no. 1 (2024): 6377–84. http://dx.doi.org/10.55522/jmpas.v13i1.5903.

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The current research study aimed to study Isolated phytocompounds of Aspidopterys sps (A. indica and A.cordata) by invitro antihypertensive activity, in-silico molecular docking, and ADME/T analysis. The preceding reports had revealed a fact of polyphenols and triterpenoids have an ability to control blood pressure by inhibition of Angiotensin converting enzyme (ACE). The isolated ligands Catechin, Isoorientin, Fisetin, and Ursolic acid (A , B, C and D) tested for ACE inhibition, docked with target Human Angiotensin-converting enzyme employing Autodock 4.2, drug-likeliness, physicochemical nat

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Lohidakshan, Krishnakumar, Manju Rajan, Andhale Ganesh, Mathew Paul, and Jithu Jerin. "Pass and Swiss ADME collaborated in silico docking approach to the synthesis of certain pyrazoline spacer compounds for dihydrofolate reductase inhibition and antimalarial activity." Bangladesh Journal of Pharmacology 13, no. 1 (2018): 23. http://dx.doi.org/10.3329/bjp.v13i1.33625.

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<p class="Abstract">New series of pyrazoline spacer compounds were prepared by the reaction between benzimidazole chalcones and (2-methyl-5-nitro-imidazole-1-yl)-acetic acid hydrazide by the sensible use of Michael addition. The building blocks used for the synthesis of pyrazoline derivatives were opted by using virtual screening by molinspiration search engine. The hypothetically resulted pyrazoline spacer compounds from this list are checked for their reliability on other in silico drug designing online web services like PASS online bioactivity, Swiss ADME predictor. The docking study

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Hussein, Weiam A., Mohammed Khaled Bin Break, Ahmed Alafnan, et al. "Correlation Between Structure and New Anti-cancer Activity of Some Antioxidants Following Chemical Structure Modification Does The Evidence Support This Correlation." Oriental Journal Of Chemistry 39, no. 4 (2023): 815–22. http://dx.doi.org/10.13005/ojc/390401.

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In medicinal chemistry, the link between structure and activity is essential. We are seeking to relate chemical structure and reactivity to medicinal properties, which has gained popularity recently. In this study, scaffolds from three antioxidants were changed to new derivatives to show that their biological effects as antioxidants would change. We also reviewed the anticancer effects of these medications (based on the SRB test) to find other biological effects that may be related to their chemical structural modifications. Moreover, SWISS ADME software was used to determine further ADME char

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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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Omoboyowa, Damilola Alex, Toheeb Adewale Balogun, Oluwaseun Motunrayo Omomule, and Oluwatosin A. Saibu. "Identification of Terpenoids From Abrus precatorius Against Parkinson’s Disease Proteins Using In Silico Approach." Bioinformatics and Biology Insights 15 (January 2021): 117793222110507. http://dx.doi.org/10.1177/11779322211050757.

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Parkinson’s disease (PD) is the second major neuro-degenrative disorder that causes morbidity and mortality among older populations. Terpenoids were reported as potential neuro-protective agents. Therefore, this study seeks to unlock the inhibitory potential of terpenoids from Abrus precatorius seeds against proteins involve in PD pathogenesis. In this study, in silico molecular docking of 5 terpenoids derived from high-performance liquid chromatography (HPLC) analysis of A. precatorius seeds against α-synuclein, catechol-o-methyltransferase, and monoamine oxidase B which are markers of PD was

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Agustin, Diah, Mumtaz Nabila Ulfah, Siti Nur Aisyah, Pamuji Lestari Arumsari, Kadita Octavia Pertiwi, and Fatchiyah Fatchiyah. "In Silico Study of Vacuolin-1 as an Inhibitor of HSP27 for Precancerous Treatment of Breast Cancer." JSMARTech 2, no. 3 (2021): 107–12. http://dx.doi.org/10.21776/ub.jsmartech.2021.002.03.107.

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Breast cancer has a great chance of being cured if it is diagnosed and treated properly in its early stage. The pre-cancer stage is an early stage of cancer development characterized by the overexpression of HSP27. Therefore, HSP27 can be a therapeutic target of cancer. This study aims to analyze whether vacuolin-1, a small drug compound known for its ability to inhibit metastasis, can inhibit HSP27 to prevent precancerous development in breast cancer, as well as its ADME and biosafety aspects. Protein & ligand structures were obtained from RCSB PDB and PubChem database. Preparation was pe

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Sangma, Chikame, Dipak Chetia, Malita Borthakur, Lima Patowary, and Dubom Tayeng. "In-silico design and screening of cephalosporin derivatives for their inhibitory potential against Haemophilus influenza." Sciences of Phytochemistry 1, no. 2 (2022): 1–10. http://dx.doi.org/10.58920/sciphy01020001.

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Antibiotics kill bacteria by blocking essential metabolic processes which prevent them from reproducing thereby allowing the immune system to fight bacterial infections. However, the emergence and the quick spread of bacterial resistance against clinically approved antibiotics have become alarming. This necessitates the development of novel treatment options and alternative antimicrobial therapies in the fight against bacterial infections. In this study, we aim to virtually design and carry out in-silico studies to identify a cephalosporin derivative with inhibitory potential against Haemophil

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M., G. Manu*1 S. Greeshma2 A. Sumathy3 N. L. Gowrishankar4. "Exploring the Anti-Tubercular Potential of Carbazole Chalcones: -An In Silico Approach." International Journal in Pharmaceutical Sciences 2, no. 10 (2024): 224–35. https://doi.org/10.5281/zenodo.13894077.

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Tuberculosis is prominent disease which is fatal so the newer medicines is required to face the drug resistance. Chalcone based derivatives being potential source for wide spectrum of ant proliferative, antibacterial, antimalarial pharmacological properties The designed compounds were screened using SWISS ADME and Osiris Property Explorer. The compound12,13,14,15,17 and 20 showed promising character for further research. The docking study using PyRx 0.8 also showed the commendable binding affinity more than 9.9 Kcal/moll comparing to standard Isoniazid 6.5Kcal/mol in InhA protein PDB ID :4TRO.

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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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PM, Ancy, and M. Sumithra M. "Neuroprotective Activity of Flavonoids from Peperomia pellucida by Invitro and Insilico Studies." INTERNATIONAL JOURNAL OF DRUG DELIVERY TECHNOLOGY 14, no. 04 (2024): 1110–15. https://doi.org/10.25258/ijddt.14.4.50.

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Introduction: One of the neurodegenerative disorders that causes irreversible mild cognitive impairment is Alzheimer's disease(AD). As AD becomes more prevalent, the need for the development of innovative technologies and medications to prevent and treat neurodegeneration becomes increasingly critical. The plant Peperomia pellucida possesses neuroprotective properties. Material & Methods: Invitro Acetylcholinesterase Inhibitory Activity performed in Peperomia pellucida extract and insilico evaluations conducted using online tools such as Autodock, PASS, Swiss ADME, and ProTox-II. Result: P

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Sarah Abdul-Razzaq makki, Shakir M Alwan, and Mayada H. Al-Qaissy. "In Silico Molecular Docking, Synthesis and Preliminary Evaluation of Antibacterial Activity of Levofloxacin Carboxamides with Certain Amino Acids." Al Mustansiriyah Journal of Pharmaceutical Sciences 23, no. 1 (2023): 22–32. http://dx.doi.org/10.32947/ajps.v23i1.984.

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Levofloxacin carboxamides with certain amino acids were prepared through an amide linkage to the amino acid (glycine, histidine, or serine). These carboxamides were subjected to an in silico molecular docking evaluation on  DNA gyrase to predict their antibacterial activity using the GOLD suite. The binding affinities were very significant and encouraged the synthesis of the suggested carboxamides for intensive evaluation. These carboxamides were also subjected to Swiss ADME software to predict their ADME parameters. Levofloxacin carboxamides were prepared in high yield, and their

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K. Premavathi, P. Valentina, and N. Ramalakshmi. "COMPUTATIONAL STUDY OF Acetylcholine esterase INHIBITION BY AZAPHENOTHIAZINE ANALOGUES." RASAYAN Journal of Chemistry 16, no. 01 (2023): 227–32. http://dx.doi.org/10.31788/rjc.2023.1616995.

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The present research is focused on new findings of azaphenothiazine analogs which is the promising lead moiety as the phenothiazine ring modified with azine ring as the basic nucleus reported from the literature survey that it has a wide spread of biological activity. The fifteen compounds were subjected to a molecular docking investigation using autodock pyrex, and it was discovered that ligand 4 with an ethyl group replaced gave the receptor a strong binding affinity of -8.6. Ligand 6having methyl group (showed the lowest binding affinity of -7.8. ligand 10 which is a substituted chlorine gr

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Foudah, Ahmed I., Mohammad H. Alqarni, Aftab Alam, Mohammad Ayman Salkini, Samir A. Ross, and Hasan S. Yusufoglu. "Phytochemical Screening, In Vitro and In Silico Studies of Volatile Compounds from Petroselinum crispum (Mill) Leaves Grown in Saudi Arabia." Molecules 27, no. 3 (2022): 934. http://dx.doi.org/10.3390/molecules27030934.

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The herbal plant Petroselinum crispum (P. crispum) (Mill) is commonly available around the world. In this study, the leaves of the herbal plant P. crispum were collected from the central region of Al-Kharj, Saudi Arabia, to explore their in vitro pharmacological activity. Essential oil from the leaves of P. crispum was isolated using the hydrodistillation method. The composition of P. crispum essential oil (PCEO) was determined using Gas chromatography-mass spectrometry (GC-MS). A total of 67 components were identified, representing approximately 96.02% of the total volatile composition. Myris

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Soni, Aditya Naman, Meghna Varshney, and Vidya Sunil Tale. "Molecular Docking and Pharmacodynamic Study of Potential Inhibitors of Streptococcus mutans Biofilm." Biomedical and Biotechnology Research Journal 7, no. 3 (2023): 471–77. https://doi.org/10.4103/bbrj.bbrj_176_23.

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Background: Biofilm formation permits the accumulation and adhesion of cariogenic bacteria on the surface of the tooth, resulting in an increase in antibiotic resistance. Streptococcus mutans is most commonly linked to dental caries. Biofilm formation is mediated by glucan-binding protein C (GbpC). This study focuses on the identification and pharmacodynamic study of putative ligands from ginger extract for the inhibition of GbpC. Methods: Studies on docking were conducted using AutoDock. In addition, pharmacodynamic experiments were carried out using the online tools Swiss-ADME, Molinspiratio

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