QSAR, molecular docking, molecular dynamics and MM-GBSA approach for identification of prospective benzotriazole-based SARS-CoV 3CL protease inhibitors

Medicine & Life Sciences

• benzotriazole 100%
• Quantitative Structure-Activity Relationship 73%
• Severe Acute Respiratory Syndrome 69%
• Coronavirus 67%
• Molecular Dynamics Simulation 59%
• Protease Inhibitors 55%
• Peptide Hydrolases 30%
• Peptidomimetics 26%
• Drug Evaluation 22%
• Drug Discovery 18%
• Computer Simulation 16%
• Catalytic Domain 16%
• Pharmacokinetics 13%