Identification of potent COVID-19 Main Protease (Mpro) inhibitors from Curcumin analogues by Molecular Docking Analysis
Jaydip D. Bhaliya, Vraj Shah · International journal of advance research, ideas and innovations in technology · 2020
These days, COVID-19, a new strain of coronavirus COVID-19 is rapidly spreading, has affected more than 210 countries and territories received global attention. The lack of efficacious medicines or vaccines in opposition to SARS-CoV-2 has also worsened the situation. Hence, there is a pressing want to increase up research for the improvement of potential therapeutics and low priced diagnostic in opposition to COVID-19. The crystallized form of COVID-19 main protease (Mpro) was illustrated by a Chinese researcher Liu et al. (2020) which is a novel therapeutic drug target. The goal of the study is to identify COVID-19 Mpro potential from mono-carbonyl analogues of curcumin through binding free energy analysis into COVID-19 by utilizing molecular docking. We conducted docking simulation to mono-carbonyl analogues of curcumin as ligands into the main protease of COVID-19 as a protein. The 3D structure of the COVID-19 Mpro was downloaded from PDB (Code ID: 6LU7). The structure of ligands was prepared using Chem Bio Draw Ultra 12.0.02. Docking process, the interaction, and binding of ligands – protein was done using the software Molegro Virtual Docking (MVD) and visualized using the software Molegro Molecular Viewer (MMV). The results showed hydrogen bonding and Steric interaction between compound A2 ( curcumin analogues) with, COVID-19. Moldock scores of compound A2 is -202.476 kcal/mol. It is predicted that compound A2 has potency as a lead compound to find new antiviral candidates against COVID-19 for possible therapeutic agents.