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

Shashank M Patil; K R Maruthi; Shrisha Naik Bajpe; V M Vyshali; S Sushmitha; Chagalamari Akhila; Ramith Ramu

doi:10.6026/97320630017932

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

Bioinformation. 2021 Nov 30;17(11):932-939. doi: 10.6026/97320630017932. eCollection 2021.

Authors

Shashank M Patil¹, K R Maruthi², Shrisha Naik Bajpe², V M Vyshali³, S Sushmitha³, Chagalamari Akhila⁴, Ramith Ramu¹

Affiliations

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

Abstract

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.

Keywords: Molnupiravir; RdRp; Remdesivir; SARS-CoV-2; binding free energy calculations; druglikeliness; in silico experiments; molecular docking; molecular dynamics; pharmacokinetic properties.