COVID-19 activity of some 9-anilinoacridines substituted with pyrazole against SARS CoV2 main protease: An in-silico approach Rajagopal Kalirajan*, Kannan R., Aparna B., Varakumar P., Pandiselvi A., Gowramma B. Department of Pharmaceutical Chemistry, JSS College of Pharmacy, (JSS Academy of Higher Education & Research), Ooty, The Nilgiris, Tamil Nadu, India *Corresponding Author E-mail: rkalirajan@ymail.com, rkalirajan@jssuni.edu.in
Online Published on 11 October, 2023. Abstract COVID-19 is affected in more than 200 countries in the world. In this article, some pyrazole bearing 9-anilinoacridines(1a-z) were designed by in-silico studies for SARS-CoV-2 Mpro inhibitory activity. The docking for 1a-z against SARS-CoV-2 Mpro (5R82.pdb) targeting corona virus using Schrodinger suit. The Glide module is used for docking, qikprop for in-silico ADMET screening and Prime MM-GB/SA to determine binding energy of ligands. From the results, many compounds are significantly binding with SARS-CoV-2 Mpro with high G-score when compared to one of the currently recommended drug for COVID19, Hydroxychloroquine (-5.47). From results, many compounds exhibited similar interactions with SARS-CoV-2 Mpro and the aminoacids between GLN19 and GLY143 plays major role for binding. The in-silico ADMET properties are within the recommended values. The MM-GBSA calculations for most of the potent inhibitors are stable. In conclusion, 1t,m,j,o are SARS-CoV-2 Mpro inhibitors and may be useful for significant COVID19 activity after further refinement. Top Keywords SARS-CoV-2 Mpro, Corona virus (COVID19), Acridine, Pyrazole, Docking studies, MM-GBSA calculation, In-silico ADMET. Top |