Activity of Thiazine substituted 9-anilinoacridines against Corona virus (COVID19): An In-silico approach

Kalirajan Rajagopal; Potlapati Varakumar; Baliwada Aparna; Vulsi Bodhya Sri; Gowramma Byran; Gomathi Swaminathan

Kalirajan Rajagopal ⁽¹⁾ , Potlapati Varakumar ⁽²⁾ , Baliwada Aparna ⁽³⁾ , Vulsi Bodhya Sri ⁽⁴⁾ , Gowramma Byran ⁽⁵⁾ , Gomathi Swaminathan ⁽⁶⁾

(1) Department of Pharmaceutical Chemistry, JSS College of Pharmacy, A Constituent college of JSS Academy of higher education & Research- deemed University, Ooty – 643001, Nilgiris, Tamilnadu, India, India ,

(2) Department of Pharmaceutical Chemistry, JSS College of Pharmacy, A Constituent college of JSS Academy of higher education & Research- deemed University, Ooty – 643001, Nilgiris, Tamilnadu, India, India ,

(3) Department of Pharmaceutical Chemistry, JSS College of Pharmacy, A Constituent college of JSS Academy of higher education & Research- deemed University, Ooty – 643001, Nilgiris, Tamilnadu, India, India ,

(4) Department of Pharmaceutical Chemistry, JSS College of Pharmacy, A Constituent college of JSS Academy of higher education & Research- deemed University, Ooty – 643001, Nilgiris, Tamilnadu, India, India ,

(5) Department of Pharmaceutical Chemistry, JSS College of Pharmacy, A Constituent college of JSS Academy of higher education & Research- deemed University, Ooty – 643001, Nilgiris, Tamilnadu, India, India ,

(6) Department of Pharmaceutical Chemistry, JSS College of Pharmacy, A Constituent college of JSS Academy of higher education & Research- deemed University, Ooty – 643001, Nilgiris, Tamilnadu, India, India

Issue
Vol. 11 No. (SPL 1) (2020): Volume 11 Issue (SPL 1)

Keywords:

Corona virus (COVID19), SARS CoV-2, Acridine, Thiazine, Docking studies, In-silico ADMET, MMGBSA

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Abstract

Coronavirus Disease 2019 (COVID-19), a life-threatening viral disease affected first in Wuhan, China, and quickly spread to more than 200 countries in the world in the year 2020. So many scientists are trying to discover novel drugs and vaccines for coronavirus and treatment for COVID-19. In the present article, in-silico studies have been performed to explore the binding modes of Thiazine substituted 9-anilinoacridines (1a-z) against SARS CoV 2 main protease (PDB id - 5R82) targeting the coronavirus using Schrodinger suit 2019-4. The molecular docking studies are performed by Glide module, in-silico ADMET screening was performed by Qik prop module, and the binding free energy of ligands was calculated using PRIME MM-GB/SA module of Schrodinger suite 2019-4, Maestro 21.2 version. From the in-silico results, Thiazine substituted 9-anilinoacridines like 1m, 1j, 1s and 1b are significantly active against SARS CoV 2 main protease with Glide score more than -5.4 when compared with the currently recommended drug for COVID19, Hydroxychloroquine (G score -5.47). The docking results of the Thiazine substituted 9-anilinoacridines exhibited similar mode of interactions with COVID19 and the residues GLN19, THR24, THR25, THR26, LEU27, HIE41, SER46, MET49, ASN142, GLN143, HIE164, MET165, ASP187, ARG188 and GLN189, play a crucial role in binding with ligands.