In silico evaluation of the antioxidant activity of 4-mercaptoimidazole monosubstituted derivatives

In this study, 54 monoderivatives of 4-mercaptoimidazole (4MC) were screened for their antioxidant activity using computational simulations. It was discovered that the presence of electron-absorbing groups, such as NO2, CN, CF3, COOH, and COOCH3, increases the BDE (S-H) and IE values of 4MC, whereas the presence of electron-donating groups, such as Eti, Ph, Ete, Me, Et, OH, OMe, NH2, NHMe, and NMe2, decreases these values. 5-NH2-4MC has the lowest BDE value (66.6 kcal/mol), while 5-NHMe2-4MC has the lowest IE value (157.1 kcal/mol). Thus, in the gas phase, these derivatives could exhibit the highest radical scavenging activity following the hydrogen transfer and single electron transfer, respectively. The analysis of docking data revealed that 5-Ph-4MC formed strong bonds with the LO and CP450 enzymes, indicating that this compound could inhibit these enzymes.