Molecular screening of antimalarial, antiviral, anti-inflammatory and HIV protease inhibitors against spike glycoprotein of coronavirus
| Autor: | Ajay Jakhar, V. Suraj, Sivaramireddy Bhavanam, N.M. Guruprasad, H.S. Sujana, K.V. Sahana, K. Gouthami, L. Lavanya, C. N. Prashantha, R.G. Shakthiraju, R. Ramachandra |
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| Rok vydání: | 2020 |
| Předmět: |
0301 basic medicine
medicine.drug_class Anti-Inflammatory Agents Drug Evaluation Preclinical Pharmacology Molecular Dynamics Simulation Antiviral Agents Article 03 medical and health sciences Antimalarials User-Computer Interface 0302 clinical medicine Drug Discovery Materials Chemistry medicine Humans Computer Simulation 030212 general & internal medicine Physical and Theoretical Chemistry Pandemics Spectroscopy Darunavir Virtual screening Drug discovery Chemistry SARS-CoV-2 Cobicistat Drug Repositioning COVID-19 HIV Protease Inhibitors Computer Graphics and Computer-Aided Design COVID-19 Drug Treatment Molecular Docking Simulation Drug repositioning 030104 developmental biology Docking (molecular) Spike Glycoprotein Coronavirus Ritonavir Antiviral drug medicine.drug |
| Zdroj: | Journal of Molecular Graphics & Modelling Journal of Molecular Graphics and Modelling |
| ISSN: | 1873-4243 |
| Popis: | Graphical abstract The Target spike protein docking with antimalarial, antimicrobial, anti-inflammatory and HIV-Protease inhibitors. The docking processed using AutoDock Vina and the binding affinity score is noted based on kcal/mol and estimated inhibitory constant (KI).Image 1 Highlights • Corona virus infection is a pandemic disease caused from Coronaviridae. • The Spike protein is the major target to attached to the host-receptor ACE2 • Computational Approaches to build the 3D structure of protein • Drug selection for preclinical trials to study the efficacy and disease treatment • Molecular docking approaches to screen the compounds based on binding energy. |
| Databáze: | OpenAIRE |
| Externí odkaz: |
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