Abstract
It has been well-known that COVID-19 has serious negative impacts on all sides of human life worldwide since the end of the year 2019, and exploring possible treatments for it is a must. To this aim, this computer-based in silico work was performed to investigate the impact of structural modification of Ribavirin (RBV) on its potential interaction with the COVID-19 main protease (MPO). Fourteen RBV compounds, including the original RBV and thirteen modified structures regarding the triazole ring, were investigated in this work based on quantum computations of structural chemistry features and molecular docking simulations (MDs) of RBV…MPO complex formations. Interestingly, six compounds were better than the original RBV for potent interaction with the MPO target, in which R08 (-NH2) was the best one among fourteen compounds. In conclusion, modification of RBV raised binding affinity against the COVID-19 MPO target.
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