Search Result "molecular docking"

Role of Ensemble Conformational Sampling Using Molecular Docking & Dynamics in Drug Discovery

Ebook: Frontiers in Computational Chemistry

Volume: 6 Year: 2022
Doi: 10.2174/9789815036848122060004
Research Article

Some Flavolignans as Potent Sars-Cov-2 Inhibitors via Molecular Docking,Molecular Dynamic Simulations and ADME Analysis

Journal: Current Computer-Aided Drug Design
Volume: 18 Issue: 5 Year: 2022 Page: 337-346

Research Article

Molecular Docking and Dynamics Simulation Studies of a Dataset of NLRP3 Inflammasome Inhibitors

Journal: Recent Advances in Inflammation & Allergy Drug Discovery
Volume: 16 Issue: 0 Year: 2022 Page: 1-7
Author(s): Igor José dos Santos Nascimento,Thiago Mendonça de Aquino,Edeildo Ferreira da Silva-Júnior

Research Article

A Mechanistic Study of the Antibacterial Activity of Phytoconstituents ofPyracantha crenulata by Using Molecular Docking Studies

Journal: Current Chinese Chemistry
Volume: 2 Issue: 3 Year: 2022 Page: 20-39
Author(s): Ankit Kumar Singh

Research Article

Computational Investigations of Coumarin Derivatives as CyclindependentKinase 9 Inhibitors Using 3D-QSAR, Molecular Docking andMolecular Dynamics Simulation

Journal: Current Computer-Aided Drug Design
Volume: 18 Issue: 5 Year: 2022 Page: 363-380

Research Article

In Silico Studies of Piperidine Derivatives as Protein Kinase B Inhibitorsthrough 3D-QSAR, Molecular Docking and Molecular Dynamics Simulation

Journal: Letters in Drug Design & Discovery
Volume: 19 Issue: 7 Year: 2022 Page: 591-605
Author(s): Chunyan Guo,Chenshuo Li,Haobo Tian,Xue Rui,Jin Wang,Yaxin Li,Sisi Liu

Review Article

Virtual Screening and Molecular Docking: Discovering Novel c-KITInhibitors

Journal: Current Medicinal Chemistry
Volume: 29 Issue: 2 Year: 2022 Page: 166-188
Author(s): Hamilton Mitsugu Ishiki,Luciana Scotti,Marcus T. Scotti,João Luiz Sobral de Medeiros,Edson Mareco Assunção,Angela Cristina Gomes,Fernanda Mello Tavares

Research Article

Structural Insights into the IL12:IL12 Receptor Complex Assembly byMolecular Modeling, Docking, and Molecular Dynamics Simulation

Journal: Combinatorial Chemistry & High Throughput Screening
Volume: 25 Issue: 4 Year: 2022 Page: 677-688
Author(s): Sakshi Singh,Geeta Rai

Research Article

Molecular Docking and Pharmacokinetic Studies of Aquillochin and Grewin as SARS-CoV-2 Mpro Inhibitors

Journal: Drug Delivery Letters
Volume: 12 Issue: 1 Year: 2022 Page: 54-61

Research Article

Automated Radiosynthesis and Molecular Docking Studies of Coumarin-Triazole Hybrid with fluorine-18: A feasibility study

Journal: Current Radiopharmaceuticals
Volume: 15 Issue: 1 Year: 2022 Page: 40-49
Author(s): Nerella Sridhar Goud,Mahammad S. Ghouse,Chandana Nagaraju,Rose Dawn Bharath,Mallika Alvala,Pardeep Kumar

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