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Abstract
Repurposing of antivirals is an attractive therapeutic option for the treatment of COVID-19. Main protease (Mpro), also called 3 C-like protease (3CLpro) is a key protease of SARS-CoV-2 involved in viral replication, and is a promising drug target for antivirals. A major challenge to test the efficacy of antivirals is the conformational plasticity of Mpro and its future mutation prone flexibility. Suitable choice of drugs in catalytic and allosteric pockets appear to be essential for combination therapy. Current study, based on docking and extensive set of MD simulations, finds the combination of Elbasvir, Glecaprevir and Ritonavir to be a viable candidate for further experimental drug testing/pharmacophore design for Mpro.
Communicated by Ramaswamy H. Sarma
Acknowledgements
AM would like to acknowledge University Grants Commission’s UGC-Faculty recharge Programme (No.F.4-5(234-FRP)/2015(BSR)). We thank the Central Computing Facility of the Indian Institute of Information Technology-Allahabad for providing computational facilities for work related MD simulations. The support of Ramalingaswami Fellowship (BT/RLF/Re-entry/09/2015), Government of India, Ministry of Science and Technology, Department of Biotechnology (DBT) and support of Early Career Research Award (File No. ECR/2018/002114) from Science & Engineering Research Board (SERB), Department of Science & Technology, Government of India to author Jawed Iqbal are acknowledged. AM would like to thank Dr. Beena Krishnan, Dr. Tanveer Ahmad for valuable discussions and suggestions.
Disclosure statement
Authors have declared no conflict of interest.
Authors contribution
AM and JI conceived the idea. ZAB carried out the molecular docking. DC and BS carried out the simulations and analysis was carried out by AM and BS. AM, BS and JI wrote the manuscript.