Prof. Dr. Adel Amala Damad from the Department of Chemistry at the College of Education for Pure Sciences - University of Basra published a paper entitled
In silico Approach on Ribavirin Inhibitors for COVID-19 Main Protease
In Journal: Biointerface Research in Applied Chemistry
In the publishing house: AMG Transcend Association
It is included in the container: Clarvet and Scopus
Summary
COVID-19 has been known to have serious negative effects on all aspects of human life worldwide since the end of 2019, and exploring possible treatments for it is a must. To this aim, this computer-based in silico work was performed to investigate the effect of ribavirin (RBV) structural modification on its potential interaction with COVID-19 key protease (MPO). Fourteen RBVs, including the original RBV and thirteen modified structures with respect to the triazole ring, were investigated in this work based on quantum calculations of structural chemistry properties and molecular docking simulations (MDs) of RBV...the MPO complex. Interestingly, six compounds were better than the original RBV for strong interaction with the MPO target, with R08 (-NH2) being the best among the fourteen compounds. In conclusion, RBV modification increased the binding affinity against the COVID-19 target MPO.
