Schiff base derivatives against monkeypox virus: Synthesis, in silico, MM-GBSA and SAR properties

Abstract

Schiff base-bearing molecules have been reported to exhibit potent biological activities; Therefore, the synthesis and applications of these molecules are of great importance. In this context, (E)-1-(2-fluorobenzylideneamino)-5-(4-methoxybenzoyl)-4-(4-methoxyphenyl) pyrimidin-2(1H)-one, a pyrimidine-doped Schiff base, was synthesized in this study. Based on this synthesized molecule, its effect on the activity was investigated by connecting various functional groups with the SAR (structure–activity relationship) method. After, structural characterization of the studied molecules was performed at the level of B3LYP, HF, M062X/6–31+G(d,p). The active sites of the studied molecules were determined using molecular electrostatic potential (MEP) maps. Finally, we focused on determining whether it would be a good inhibitor drug against monkeypox virus that are monkeypox protein ID: 2V54, 4QW0, and 6BED. MM/GBSA methods are calculated binding free energy. In order for these molecules to be drug candidates, ADME/T properties were examined.