Inhibitory efficacy of RNA virus drugs against SARS-CoV-2 proteins: An extensive study

• Published in: Journal of molecular structure Vol. 1234; p. 130152
• Main Authors: Mandal, Manab, Chowdhury, Swapan Kumar, Khan, Abdul Ashik, Baildya, Nabajyoti, Dutta, Tanmoy, Misra, Debabrata, Ghosh, Narendra Nath
• Format: Journal Article
• Language: English
• Published: Netherlands Elsevier B.V 15.06.2021
• Subjects: Baloxavir marboxil; Molecular dynamics simulation; RNA virus drugs; SARS-CoV-2; SARS-CoV-2; RNA virus drugs; Molecular dynamics simulation; Baloxavir marboxil
• ISSN: 0022-2860; 1872-8014
• DOI: 10.1016/j.molstruc.2021.130152

•16 RNA virus drugs were virtually screened against RdRp, Mpro and PLpro SARS-CoV-2 proteins.•Baloxavir marboxil (BMX), mRNA polymerase inhibitor showed highest inhibitory efficacy against these SARS-CoV-2 proteins.•Analysis of different parametaers viz. RMSD, RMSF, binding energy revealed that it can bind strongly with these proteins.•Highest conformational changes is achieved with RdRp by BMX. Herein we have made a comprehensive analysis of inhibitory efficacy of 16 RNA virus drugs against RdRp, Mpro and PLpro proteins of SARS-CoV-2. Analysis of docked conformation revealed that Baloxavir marboxil (BMX) corresponds to the highest binding energy. Analysis of residue confirmed that BMX strongly interact with these three proteins involving H-bonding, ionic as well as hydrophobic interactions. Molecular dynamics simulation and analysis of parameters like RMSD, RMSF, binding energy confirmed noticeable conformational alternation with these proteins with makeable effect on RdRp. The potentially inhibitory action of BMX against these three proteins suggests the inhibition of overall transcription process of SARS-CoV-2. These observation along with the recently observed inhibitory action of BMX on influenza with clinically proven no side effects emphasizes to uncover the role of BMX by in-vitro and in-vivo analysis. [Display omitted]