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Comparative molecular docking and simulation analysis of molnupiravir and remdesivir with SARS-CoV-2 RNA dependent RNA polymerase (RdRp)



Shashank M. Patil1, KR Maruthi2, Shrisha Naik Bajpe2, VM Vyshali3, S Sushmitha3, Chagalamari Akhila4 & Ramith Ramu1,*



1Department of Biotechnology and Bioinformatics, School of Life Sciences, JSS Academy of Higher Education and Research, Mysuru-570015, Karnataka, India; 2Department of Biotechnology, Sri Dharmasthala Manjunatheshwara College (Autonomous), Ujire-574240, Karnataka, India; 3Department of Biotechnology, BMS College for Women, Basavangudi, Bengaluru-560004, Karnataka, India; 4Department of Pharmacology, JSS Medical College, JSS Academy of Higher Education and Research, Mysuru-570015, Karnataka, India; *Corresponding author



Ramith Ramu - Phone: +91 9986 380 920, Fax: +91821-2548394, Email: ramithramu@gmail.com; ORCID: 0000-0003-2776-5815


Article Type

Research Article



Received October 1, 2021; Revised October 20, 2021; Accepted October 20, 2021, Published November 30, 2021



Treatment of SARS-CoV-2 targeting its RNA dependent RNA polymerase (RdRp) is of current interest. Remdesivir has been approved for the treatment of COVID-19 around the world. However, the drug has been linked with pharmacological limitations like adverse effects and reduced efficiency. Nevertheless, recent advancements have depicted molnupiravir as an effective therapeutic agent to target the SARS-CoV-2 RdRp. The drug has cleared both in vitro and in vivo screening. It is in phase-III clinical trial. Nonetheless, there are no data on themolecular binding interaction of molnupiravir with RdRp. Therefore, it is of interest to report the binding interaction of molnupiravir using molecular docking. It is also of interest to show its stability during interaction using molecular dynamics and binding free energy calculations along with drug likeliness and pharmacokinetic properties in comparison with remdesivir.



SARS-CoV-2, RdRp, Molnupiravir, Remdesivir, in silico experiments, molecular docking, molecular dynamics, binding free energy calculations, druglikeliness and pharmacokinetic properties



Patil et al. Bioinformation 17(11): 932-939 (2021)


Edited by

P Kangueane






Biomedical Informatics



This is an Open Access article which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly credited. This is distributed under the terms of the Creative Commons Attribution License.