Molecular Docking Studies of Halogenated Bicyclo[4.2.0] Inositols with SARS-CoV-2 Proteins

Abstract

Cyclic sulfate is the precursor compound that can adapt well to the binding sites of the docked proteins of SARS-CoV-2. Cyclic sulfate showed very strong molecular interactions for the 6lu7, 6zb5 and 6vww proteins of SARS-CoV-2, with binding energies of -7.33, -7.29 and -7.29 kcal mol-1, respectively. Besides, acetate showed very strong molecular interactions with -7.45 kcal mol-1 for the 6lu7 protein of SARS-CoV-2. Therefore, according to our results, cyclic sulfate and acetate should be investigated as a promising drug candidate for the treatment of COVID-19.