Thermodynamic, HOMO-LUMO, MEP and ADMET Studies of Metronidazole and its Modified Derivatives Based on DFT

Volume 3 - Issue 1

Moniruzzaman*

Received: January 28, 2019   Published: February 04, 2019

DOI: 10.32474/OAJBEB.2019.03.000153

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Abstract

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

Abbreviation: Met: Metronidazole; DFT: Density functional theory; HOMO: Highest occupied molecular orbital; LUMO: Lowest unoccupied molecular orbital; MEP: Molecular electrostatic potential; ADMET: Absorption, distribution, metabolism, excretion, and toxicity

Abstract| Introduction| Methods and Materials| Result and Discussion| Conclusion| References|