In silico studies on stilbenolignan analogues as SARS-CoV-2 Mpro inhibitors

[Display omitted] •Discovery of stilbenolignan analogues as potential inhibitor of SARS-CoV-2 Main Protease.•In silico screening of stilbenolignan analogues against SARS-CoV-2 Main Protease.•SARS-CoV-2-stilbenolignan analogues: Molecular docking, Molecular modeling and pharmacokinetic studies.•Lead drug discovery using Molecular modeling and simulation for COVID-19 disease.•Osiris/Molinspiration/SwissADMET analyses of stilbenolignan analogues. COVID-19, a new strain of coronavirus family, was identified at the end of 2019 in China. The COVID-19 virus spread rapidly all over the world. Scientists strive to find virus-specific antivirals for the treatment of COVID-19. The present study reports a molecular docking study of the stilbenolignans and SARS-CoV-2 main protease (SARS-CoV-2 Mpro) inhibitors. The detailed interactions between the stilbenolignan analogues and SARS-CoV-2 Mpro inhibitors were determined as hydrophobic bonds, hydrogen bonds and electronic bonds, inhibition activity, ligand efficiency, bonding type and distance and etc. The binding energies of the stilbenolignan analogues were obtained from the molecular docking of SARS-CoV-2 Mpro. Lehmbachol D, Maackolin, Gnetucleistol, Gnetifolin F, Gnetofuran A and Aiphanol were found to be −7.7, −8.2, −7.3, −8.5, −8.0 and −7.3 kcal/mol, respectively. Osirus, Molinspiration and SwissADME chemoinformatic tools were used to examine ADMET properties, pharmacokinetic parameters and toxicological characteristics of the stilbenolignan analogues. All analogues obey the Lipinski’s rule of five. Furthermore, stilbenolignan analogues were studied to predict their binding affinities against SARS-CoV-2 Mpro using molecular modeling and simulation techniques, and the binding free energy calculations of all complexes were calculated using the molecular mechanics/Poisson–Boltzmann surface area (MM-PBSA) method. With the data presented here it has been observed that these analogues may be a good candidate for SARS-CoV-2 Mpro in vivo studies, so more research can be done on stilbenolignan analogues.