Abstract

PANIGRAHI, Debadash; KUMAR BEHERA, Basant  and  KUMAR SAHU, Susanta. Docking Based Identification of Bioactive Diosmin as Potential Multi-Targeted Anti SARS-Cov-2 Agent. J. Mex. Chem. Soc [online]. 2022, vol.66, n.3, pp.395-409.  Epub Apr 10, 2023. ISSN 1870-249X.  https://doi.org/10.29356/jmcs.v66i3.1683.

The pandemic COVID-19, caused by the organism severe acute respiratory syndrome coronavirus-2 (SARS-CoV-2) belongs to the family Coronoviridae has become a serious global healthcare crisis. The biggest demand of the present time is to develop efficacious medication for the treatment of SARS-CoV-2. In the present study, we performed the interaction of 50 flavonoids selected from the Pubchem database, with five efficacious protein targets for SARS-CoV-2: main protease (Mpro), spike glycoprotein-receptor binding domain (SGp-RBD), RNA-dependent RNA polymerase (RdRp), angiotensin converting enzyme-2 (ACE-2) and non-structural protein15 (NSP15, an endonuclease). All the work involve in the present study was accomplished by using Maestro 12.4 (Schrodinger Suite) to obtain the docking scores and ADME-T study result of selected ligands with the five effective target proteins of SARS-CoV-2. Molecular docking-based results indicated that diosmin has the most favorable docking scores -10.16, -11.52, -9.75, -11.25 and -10.25 kcal/mol for the Mpro, SGp-RBD, ACE-2, RdRp and NSP-15 protein targets and had acceptable drug suitability as a therapeutic agent against COVID-19. The structure of this compound can be further useful to medicinal chemists, pharmacologists, and clinicians for efficiently discovering or developing effective drugs to cure COVID-19.

Keywords : Diosmin; flavonoid; molecular docking; ADMET; SARS- CoV-2.

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