This paper is published in Volume-6, Issue-2, 2020
Area
Molecular Docking Study
Author
Jaydip Bhaliya
Co-authors
Vraj Shah
Org/Univ
ITM Vocational University, Vadodara, Gujarat, India
Pub. Date
27 April, 2020
Paper ID
V6I2-1462
Publisher
Keywords
Coronavirus (Covid-19), Curcumin analogues ,docking, Molegro Virtual Docker

Citationsacebook

IEEE
Jaydip Bhaliya, Vraj Shah. Identification of potent COVID-19 Main Protease (Mpro) inhibitors from Curcumin analogues by Molecular Docking Analysis, International Journal of Advance Research, Ideas and Innovations in Technology, www.IJARIIT.com.

APA
Jaydip Bhaliya, Vraj Shah (2020). Identification of potent COVID-19 Main Protease (Mpro) inhibitors from Curcumin analogues by Molecular Docking Analysis. International Journal of Advance Research, Ideas and Innovations in Technology, 6(2) www.IJARIIT.com.

MLA
Jaydip Bhaliya, Vraj Shah. "Identification of potent COVID-19 Main Protease (Mpro) inhibitors from Curcumin analogues by Molecular Docking Analysis." International Journal of Advance Research, Ideas and Innovations in Technology 6.2 (2020). www.IJARIIT.com.

Abstract

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.
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