Akademik Veri Yönetim Sistemi
Journal of Boron, cilt.7, sa.1, ss.411-419, 2022 (Scopus)
In researches on the structure of the SARS-CoV-2 virus that leads to COVID-19 it was found that its Main Protease enzyme (Mpro) has 96% similarity to Mpro of SARS-CoV virus that emerged in 2002. Since there are still no drugs for SARS-CoV and SARS-CoV-2 viruses, it is quite important to develop broad spectrum antiviral drugs. In this study, binding energies of FDA (Food and Drug Administration) approved antiviral drug molecules and candidate drug molecules found to be active in in vitro biological tests for SARS-CoV and SARS-CoV-2 in the literature to Mpro were calculated by using AutoDock Vina. It was found that GC-376 gave the lowest binding energy (-8.0 kcal/ mol). Also, the possibility of designing boron containing drugs, which can covalently bind to Mpro, was investigated. It was also found that amino acids THR24, THR25, SER46 and SER144, which have-OH side chains and placed in the active site of Mpro, are able to form covalent bonds with drug molecules containing boronic acid group. It was also predicted that boron containing cancer drug Bortezomib can also inhibit Mpro and its binding energy was calculated (-7.0 kcal/mol). It is expected that the regioisomers of Bortezomib obtained by changing the place of boronic acid group on it will have better positions to covalently bind to-OH side chains of THR24, THR25, SER46 and SER144 amino acids of Mpro and inhibit the enzyme more strongly.