Abstract

In Silico Molecular Modeling Study on Isatin Derivatives as Anti-Covid Agents Based on Qsar and Docking Analysis

Author(s): Ganesh D. Mote*, Shubhangi S. Savale, Shubhangi S. Kharat and Aditya A. Bandgar

COVID 19 disease caused by novel SARS-CoV-2.It rapidly infects mammals and causes serious illness and death. The drug development against COVID 19 is a challenging task as COVID 19 disease spreads rapidly throughout the world. Drug development is a time-consuming process, but pandemics create an emergency to Design drugs as earlier as possible. In silico drug design is the key to fast-developing drug candidates. Corona virus’s main protease plays a vital function in the viral reproduction cycle and is a potential target for COVID 19 inhibitor development. Most of the Isatin derivatives show potential activity against COVID 19. All possible COVID-19 inhibitors were designed by using reference molecule and QSAR study. V life MDS software has the facility drug development techniques like 2D-QSAR MLR analysis and 3D-QSAR kNN analysis. We designed 50 new Chemical entities molecules from 2 D QSAR and 3D QSAR and screened through the Lipinski rule of 5. All designed molecules satisfied the Lipinski screening criteria for the compatibility of drug to the body. Target enzyme i. e Main Protease (PDB: 6lu7) were downloaded from PDB site and studied docking interaction of new molecules with target enzyme by using Auto dock software. Docking of these new molecules also were checked with target enzyme by using V-life MDS software and docking score calculated. Study shown that one of the Isatin derivative methyl 2-(2, 3-dioxo-5-(1-(pyridin-3-yl) ethyl) indolin-1-yl) acetate (Dock score: -76.040 kcal/mol) new molecule entity shown potent activity than reference standard that is Ritonavir (Dock Score:-14.694 kcal/mol). This study indicates that Isatin derivatives potentially act as Anti-SARS-CoV-2 drugs.

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