In this study, Metronidazole (Met) and it’s modified derivatives are optimized by employing density functional theory with
B3LYP/6-31g (d,p) level theory to explore their structural and thermodynamical properties. Molecular electrostatic potential
(MEP) calculation has performed to calculate their possible electrophilic and nucleophilic attack. ADMET prediction was performed
to search the absorption, metabolism and toxic level. Finally, this study can be helpful to design a potent candidate.
Keywords: Metronidazole; Density functional theory; HOMO-LUMO; MEP; ADMET