Kalirajan Rajagopal, R. Kannan, B. Aparna, P. Varakumar, A. Pandiselvi, B. Gowramma
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Kalirajan Rajagopal*, R. Kannan, B. Aparna, P. Varakumar, A. Pandiselvi, B. Gowramma
Department of Pharmaceutical Chemistry, JSS College of Pharmacy (JSS Academy of Higher Education & Research), Ooty, The Nilgiris, Tamil Nadu, India.
Volume - 16,
Issue - 2,
Year - 2023
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.
Cite this article:
Kalirajan Rajagopal, R. Kannan, B. Aparna, P. Varakumar, A. Pandiselvi, B. Gowramma. COVID-19 Activity of Some 9-Anilinoacridines substituted with Pyrazole against SARS CoV2 Main Protease: An In-silico Approach. Research Journal of Pharmacy and Technology 2023; 16(2):529-4. doi: 10.52711/0974-360X.2023.00090
Kalirajan Rajagopal, R. Kannan, B. Aparna, P. Varakumar, A. Pandiselvi, B. Gowramma. COVID-19 Activity of Some 9-Anilinoacridines substituted with Pyrazole against SARS CoV2 Main Protease: An In-silico Approach. Research Journal of Pharmacy and Technology 2023; 16(2):529-4. doi: 10.52711/0974-360X.2023.00090 Available on: https://www.rjptonline.org/AbstractView.aspx?PID=2023-16-2-9
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