Theoretical examination of the usability of some benzimidazole derivatives as active pharmaceutical ingredient in the treatment of multiple sclerosis

Abstract

AbstractIn this study, the usability of twelve different benzimidazole derivatives as active pharmaceutical ingredients in the treatment of multiple sclerosis was investigated. For each molecule, a docking study was carried out with the target protein using the Auto Dock Vina program, and the best docking score was obtained in molecules. Bioactivity score, physicochemical properties, lipophilicity, water solubility, pharmacokinetic properties, drug-likeness, medicinal chemistry properties, toxicity, total energy, and dipole moments values were calculated for all molecules. For the ideal molecule, pKa, bond angles, bond lengths, highest occupied molecular orbital (HOMO), lowest unoccupied molecular orbital (LUMO) energy, Mulliken atomic charges, and molecular electrostatic potential (MEP) were also calculated. As a result of all these theoretical studies, it was concluded that 1,3-bis{[5-(ethylamino)-1,3,4-thiadiazol-2-yl]methyl}-1,3-dihydro-2H-benzimidazol-2-one, can be considered an active ingredient in the treatment of multiple sclerosis.