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Table Of Content 5. Molecular Dynamic (MD) Simulation Computational Approaches in Drug Discovery and Design 8 Single-step Free Energy Perturbation (SSFEP) 2. Ligand Based Drug Design (LBDD) Like SARS and MERS, the genome of SARS-CoV-2 encodes sixteen nonstructural proteins (nsps) such as main protease (Mpro), papain-like protease, RNA-dependent RNA polymerase (RdRp), helicase etc., four structural proteins (envelope, membrane, spike, and nucleocapsid), and other accessory proteins. While the spike glycoprotein is essential for the interaction of the virus with the host cell receptor, the nsps play a major role during the virus life cycle by engaging in the production of subgenomic RNAs [13, 14]. The nonstructural and structural proteins, therefore, offer promising targets for the design and development of antiviral agents against COVID-19 [13]. The lack of effective vaccines or drugs for the treatment of COVID-19 and the high mortality rate necessitates the rapid discovery of novel...
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