Computational modeling of the pharmacological actions of some antiviral agents against SARS-CoV-2

Adegboyega, Abayomi Emmanuel; Johnson, Titilayo Omolara; Omale, Simeon

This study aimed to evaluate the pharmacological and toxicological potential of five known antiviral agents and their derivatives through computational modeling. Ritonavir, remdesivir, chloroquine, lopinavir, lieckol, and their derivatives were subjected to molecular docking analysis against five SARS-CoV-2 target proteins. The absorption, distribution, metabolism, excretion, and toxicity properties of the compounds with high affinity for the SARS-CoV-2 target proteins were predicted. Dieckol demonstrated the highest binding affinity for all the SARS-CoV-2 target proteins, while lopinavir and ritonavir showed a relatively high-binding affinity for 3-chymotrypsin-like protease, main protease, and RNA-dependent RNA polymerase. The compounds fulfilled the Lipinski rule, possess moderate water solubility, gastrointestinal absorption absorption, bioavailability, synthetic accessibility, and optimum lipophilicity. Hence, this study proves the therapeutic potential of dieckol, lopinavir, and ritonavir.