Synthesis of New 1,3,4-Oxadiazole Derivatives: Molecular Docking Simulation and Biological Activity Study Against Resistant Bacteria with ADME Properties Analysis

Zina  Hassan; Abdulrhman  Khalifa

doi:10.17605/cajmns.v6i3.2819

Zina Hassan Department of Chemistry, College of Science, University of Thi-Qar, Thi-Qar, 64001, Iraq
Abdulrhman Khalifa The General Directorate of Education in Muthanna, Samawah, 66001, Iraq

DOI: https://doi.org/10.17605/cajmns.v6i3.2819

Keywords: 1,3,4-Oxadiazole Derivatives, Antibacterial, Molecular Docking, β-lactamase, DNA Gyrase (Gyr-A)

Abstract

In this research, we synthesized two new compounds from 1,3,4-oxadiazole derivatives namely compound 5 and compound 7. The biological activity of these two compounds against six different types of bacteria viz. Pseudomonas aeruginosa (MDR), Escherichia coli 44, Escherichia coli 41, Klebsiella pneumoniae 49, Klebsiella pneumoniae 6 and Acinetobacter baumannii 17 were evaluated with the help of antibacterial activity assay. The results indicated that compound 5 exhibited high activity against some bacterial species relative to the standard antibiotic, imipenem. Compound 7 had excellent activities against multi-drug-resistant bacteria. Simulation of the two compounds using Molecular Docking simulations through the molecular simulation program was also done, which gave excellent results indicating strong and possible interactions of the two compounds with bacterial targets. The results indicate that compound 5 has promising potential in treating bacterial infections, and these results are an important step towards the development of new antibiotics with higher efficacy. The compounds were characterized using spectroscopic techniques: FT-IR, 1H-NMR, 13C-NMR and Mass spectra which confirmed the chemical structures of the compounds.

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