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ArticlesPeer ReviewedFull Text
Design, synthesis, DFT, docking studies and ADME prediction of some new coumarinyl linked pyrazolylthiazoles: Potential standalone or adjuvant antimicrobial agents
Author / Creator:Kumar, Sunil ; Saini, Vikram ; Maurya, Indresh K. ; Sindhu, Jayant ; Kumari, Mukesh ; Kataria, Ramesh ; Kumar, Vinod
Publisher:United States: Public Library of Science
Journal title:PloS one, 2018-04, Vol.13 (4), p.e0196016-e0196016
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Improving natural red pigment production by Streptomyces phaeolivaceus strain GH27 for functionalization of textiles with in silico ADME prediction
Author / Creator:Sayed, Gehad H. El ; Fadel, Mohamed ; Fouad, Rasha ; Ahmed, Hend M. ; Hamed, Ahmed A.
Publisher:England: BioMed Central Ltd
Journal title:BMC microbiology, 2025-01, Vol.25 (1), p.19-16, Article 19
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In vitro α–Glucosidase Inhibition, Cytotoxicity, SAR, Swiss ADME Prediction and Molecular Docking Study of New N–Substituted Hydantoin Derivatives
Author / Creator:Tshiluka, Ndivhuwo R. ; Mbedzi, Dakalo T. ; Bvumbi, Mpelegeng V. ; Mnyakeni‐Moleele, Simon S.
Publisher:Germany: John Wiley & Sons, Inc
Journal title:ChemistryOpen (Weinheim), 2025-04, Vol.14 (4), p.e202400119-n/a
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Biological evaluation, docking studies, and in silico ADME prediction of some pyrimidine and pyridine derivatives as potential EGFRWT and EGFRT790M inhibitors
Author / Creator:Al-Warhi, Tarfah ; Al-Karmalawy, Ahmed A. ; Elmaaty, Ayman Abo ; Alshubramy, Maha A. ; Abdel-Motaal, Marwa ; Majrashi, Taghreed A. ; Asem, Medhat ; Nabil, Ahmed ; Eldehna, Wagdy M. ; Sharaky, Marwa
Publisher:Abingdon: Taylor & Francis
Journal title:Journal of enzyme inhibition and medicinal chemistry, 2023-12, Vol.38 (1), p.176-191
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Ultrasound Mediated One-Pot, Three Component Synthesis, Docking and ADME Prediction of Novel 5-Amino-2-(4-chlorophenyl)-7-Substituted Phenyl-8,8a-dihydro-7H-(1,3,4)thiadiazolo(3,2-α)pyrimidine-6-carbo...
Author / Creator:Tiwari, Shailee ; Seijas, Julio ; Vazquez-Tato, M. ; Sarkate, Aniket ; Lokwani, Deepak ; Nikalje, Anna
Publisher:Switzerland: MDPI AG
Journal title:Molecules (Basel, Switzerland), 2016-08, Vol.21 (8), p.894-894
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Design, synthesis, ADME prediction and pharmacological evaluation of novel benzimidazole-1,2,3-triazole-sulfonamide hybrids as antimicrobial and antiproliferative agents
Author / Creator:Al-blewi, Fawzia Faleh ; Almehmadi, Meshal A. ; Aouad, Mohamed Reda ; Bardaweel, Sanaa K. ; Sahu, Pramod K. ; Messali, Mouslim ; Rezki, Nadjet ; El Ashry, El Sayed H.
Publisher:Cham: Springer International Publishing
Journal title:BMC chemistry, 2018-11, Vol.12 (1), p.110-14, Article 110
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Integrated use of ligand and structure-based virtual screening, molecular dynamics, free energy calculation and ADME prediction for the identification of potential PTP1B inhibitors
Author / Creator:Devi, Bharti ; Vasishta, Sumukh Satyanarayana ; Das, Bhanuranjan ; Baidya, Anurag T. K. ; Rampa, Rahul Salmon ; Mahapatra, Manoj Kumar ; Kumar, Rajnish
Publisher:Cham: Springer International Publishing
Journal title:Molecular diversity, 2024-04, Vol.28 (2), p.649-669
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Chemometric Study, Homology Modeling of G Protein-Coupled Bile Acids Receptor (GPBAR_HUMAN) of Type-2 Diabetes Mellitus, Virtual Screening Evaluation, Drug-Likeness and ADME Prediction for Newly Desig...
Author / Creator:Adeniji, Shola Elijah ; Ajala, Abduljelil ; Arthur, David Ebuka ; Abdullahi, Mustapha ; Areguamen, Omole Isaac
Publisher:Seoul: The Polymer Society of Korea
Journal title:Macromolecular Research, 2022, 30(9), , pp.659-678
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In silico ADME prediction of Phytochemicals present in Piper longum
Author / Creator:Samajdar, Saptarshi
Journal title:Asian Journal of Research in Pharmaceutical Science, 2023-05, p.89-93
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Biological evaluation, docking studies, and in silico ADME prediction of some pyrimidine and pyridine derivatives as potential EGFR WT and EGFR T790M inhibitors
Author / Creator:Al-Warhi, Tarfah ; Al-Karmalawy, Ahmed A. ; Elmaaty, Ayman Abo ; Alshubramy, Maha A. ; Abdel-Motaal, Marwa ; Majrashi, Taghreed A. ; Asem, Medhat ; Nabil, Ahmed ; Eldehna, Wagdy M. ; Sharaky, Marwa
Journal title:Journal of enzyme inhibition and medicinal chemistry, 2023-12, Vol.38 (1), p.176-191
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Pharmacophore mapping, 3D QSAR, molecular docking, and ADME prediction studies of novel Benzothiazinone derivatives
Author / Creator:Shaikh, Jahaan ; Patel, Salman ; Nagani, Afzal ; Shah, Moksh ; Ugharatdar, Siddik ; Patel, Ashish ; Shah, Drashti ; Patel, Dharti
Publisher:Berlin/Heidelberg: Springer Berlin Heidelberg
Journal title:In silico pharmacology, 2024-08, Vol.12 (2), p.79, Article 79
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A Systems Biology-Based Approach to Uncovering the Molecular Mechanisms Underlying the Effects of Dragon's Blood Tablet in Colitis, Involving the Integration of Chemical Analysis, ADME Prediction, and...
Author / Creator:Xu, Haiyu ; Zhang, Yanqiong ; Lei, Yun ; Gao, Xiumei ; Zhai, Huaqiang ; Lin, Na ; Tang, Shihuan ; Liang, Rixin ; Ma, Yan ; Li, Defeng ; Zhang, Yi ; Zhu, Guangrong ; Yang, Hongjun ; Huang, Luqi
Publisher:United States: Public Library of Science
Journal title:PloS one, 2014-07, Vol.9 (7), p.e101432-e101432
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In Vitro Characterization of Inhibitors for Lung A549 and Leukemia K562 Cell Lines from Fungal Transformation of Arecoline Supported by In Silico Docking to M3-mAChR and ADME Prediction
Author / Creator:Ragab, Amany E. ; Badawy, Ebtisam T. ; Aboukhatwa, Shaimaa M. ; Kabbash, Amal ; Abo El-Seoud, Kamilia A.
Publisher:Basel: MDPI AG
Journal title:Pharmaceuticals (Basel, Switzerland), 2022-09, Vol.15 (10), p.1171
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Virtual screening of curcumin analogues as DYRK2 inhibitor: Pharmacophore analysis, molecular docking and dynamics, and ADME prediction [version 1; peer review: 1 approved with reservations, 1 not app...
Author / Creator:Aman, La Ode ; Kartasasmita, Rahmana Emran ; Tjahjono, Daryono Hadi
Journal title:F1000 research, 2021, Vol.10, p.394
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Spectroscopic Analysis and ADME prediction of Phytochemicals in Methanolic Leaves Extract of Avicennia marina
Author / Creator:Vanpure, Sachin ; Nandkhile, Nishant ; Bhondwe, Rahul ; Palve, Suresh
Publisher:Raipur: A&V Publications
Journal title:Research journal of pharmacognosy and phytochemistry, 2022-11, Vol.14 (4), p.231-239
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Quantitative Analysis and In Silico Molecular Docking Screening for Acetylcholinesterase Inhibitor and ADME Prediction of Coumarins and Carbazole Alkaloids from Clausena harmandiana
Author / Creator:Puthongking, Ploenthip ; Sungthong, Bunleu ; Sithon, Kingkaeo ; Panyatip, Panyada ; Tadtong, Sarin ; Nunthaboot, Nadtanet
Journal title:Records of natural products, 2022-07 (4), p.358-369
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Design, Synthesis, and Evaluation of EA-Sulfonamides and Indazole-Sulfonamides as Promising Anticancer Agents: Molecular Docking, ADME Prediction, and Molecular Dynamics Simulations
Author / Creator:Saghdani, Nassima ; El Brahmi, Nabil ; El Abbouchi, Abdelmoula ; Haloui, Rachid ; Elkhattabi, Souad ; Guillaumet, Gérald ; El Kazzouli, Saïd
Publisher:Basel: MDPI AG
Journal title:Chemistry an international journal, 2024-12, Vol.6 (6), p.1396-1414
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Molecular Docking, 3D Structure-Based Pharmacophore Modeling, and ADME Prediction of Alpha Mangostin and Its Derivatives against Estrogen Receptor Alpha
Author / Creator:Muchtaridi, Muchtaridi ; Dermawan, Doni ; Yusuf, Muhammad
Publisher:Bangalore: InPharm
Journal title:Journal of young pharmacists, 2018-07, Vol.10 (3), p.252-259
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Ferrocenyl Hydroxy Methyl Coupled Caffeine Synthesis, Density Functional Theory, ADME Prediction and Docking Analysis of It's Binding Interactions to Coronavirus Main Protease
Author / Creator:Almahmoud, Sondos Abdullah J ; Cariello, Michele ; Elzupir, Amin Osman
Journal title:Oriental journal of chemistry, 2023-04, Vol.39 (2), p.222-230
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Docking-based workflow and ADME prediction of some compounds in Curcuma longa and Andrographis paniculata as polymerase PA-PB1 inhibitors of influenza A/H5N1 virus
Author / Creator:Nur Aidah Lya CITRA, Sitti ; ARFAN, Arfan ; ALROEM, Armid ; BANDE, Laode Santiaji ; IRNAWATI, Irnawati ; ARBA, Muhammad
Journal title:Journal of Research in Pharmacy, 2023, Vol.27(1) (27(1)), p.221-231
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Design, synthesis, DFT, docking studies and ADME prediction of some new coumarinyl linked pyrazolylthiazoles: Potential standalone or adjuvant antimicrobial agents

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Improving natural red pigment production by Streptomyces phaeolivaceus strain GH27 for functionalization of textiles with in silico ADME prediction

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In vitro α–Glucosidase Inhibition, Cytotoxicity, SAR, Swiss ADME Prediction and Molecular Docking Study of New N–Substituted Hydantoin Derivatives

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Biological evaluation, docking studies, and in silico ADME prediction of some pyrimidine and pyridine derivatives as potential EGFRWT and EGFRT790M inhibitors

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Ultrasound Mediated One-Pot, Three Component Synthesis, Docking and ADME Prediction of Novel 5-Amino-2-(4-chlorophenyl)-7-Substituted Phenyl-8,8a-dihydro-7H-(1,3,4)thiadiazolo(3,2-α)pyrimidine-6-carbo...

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Design, synthesis, ADME prediction and pharmacological evaluation of novel benzimidazole-1,2,3-triazole-sulfonamide hybrids as antimicrobial and antiproliferative agents

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Integrated use of ligand and structure-based virtual screening, molecular dynamics, free energy calculation and ADME prediction for the identification of potential PTP1B inhibitors

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Chemometric Study, Homology Modeling of G Protein-Coupled Bile Acids Receptor (GPBAR_HUMAN) of Type-2 Diabetes Mellitus, Virtual Screening Evaluation, Drug-Likeness and ADME Prediction for Newly Desig...

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In silico ADME prediction of Phytochemicals present in Piper longum

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Biological evaluation, docking studies, and in silico ADME prediction of some pyrimidine and pyridine derivatives as potential EGFR WT and EGFR T790M inhibitors

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Pharmacophore mapping, 3D QSAR, molecular docking, and ADME prediction studies of novel Benzothiazinone derivatives

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A Systems Biology-Based Approach to Uncovering the Molecular Mechanisms Underlying the Effects of Dragon's Blood Tablet in Colitis, Involving the Integration of Chemical Analysis, ADME Prediction, and...

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In Vitro Characterization of Inhibitors for Lung A549 and Leukemia K562 Cell Lines from Fungal Transformation of Arecoline Supported by In Silico Docking to M3-mAChR and ADME Prediction

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Virtual screening of curcumin analogues as DYRK2 inhibitor: Pharmacophore analysis, molecular docking and dynamics, and ADME prediction [version 1; peer review: 1 approved with reservations, 1 not app...

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Spectroscopic Analysis and ADME prediction of Phytochemicals in Methanolic Leaves Extract of Avicennia marina

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Quantitative Analysis and In Silico Molecular Docking Screening for Acetylcholinesterase Inhibitor and ADME Prediction of Coumarins and Carbazole Alkaloids from Clausena harmandiana

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Design, Synthesis, and Evaluation of EA-Sulfonamides and Indazole-Sulfonamides as Promising Anticancer Agents: Molecular Docking, ADME Prediction, and Molecular Dynamics Simulations

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Molecular Docking, 3D Structure-Based Pharmacophore Modeling, and ADME Prediction of Alpha Mangostin and Its Derivatives against Estrogen Receptor Alpha

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Ferrocenyl Hydroxy Methyl Coupled Caffeine Synthesis, Density Functional Theory, ADME Prediction and Docking Analysis of It's Binding Interactions to Coronavirus Main Protease

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Docking-based workflow and ADME prediction of some compounds in Curcuma longa and Andrographis paniculata as polymerase PA-PB1 inhibitors of influenza A/H5N1 virus

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