Synthesis, Antimicrobial Activity, Density Functional Modelling and Molecular Docking with COVID-19 Main Protease Studies of Benzoxazole Derivative: 2-(p-chloro-benzyl)-5-[3-(4-ethly-1-piperazynl) Propionamido]-benzoxazole

Overview

Journal J Mol Struct

Publisher Elsevier

Specialty Chemistry

Date 2021 Apr 13

PMID 33846658

Citations 5

Authors

Celal Tugrul Zeyrek

Ozlem Temiz Arpaci

Mustafa Arisoy

Fatma Kaynak Onurdag

Affiliations

Soon will be listed here.

Abstract

This study contains synthesis, antimicrobial activity, density functional modelling and molecular docking studies of benzoxazole derivative: 2-(p-chloro-benzyl)-5-[3-(4-ethly-1-piperazynl) propionamido]-benzoxazole. The synthetic procedure of investigated compound is given in detail. The newly synthesized benzoxazole compound and standard drugs were evaluated for their antimicrobial activity against some Gram-positive, Gram-negative bacteria and fungus and their drug-resistant isolates. The benzoxazole compound has been characterized by using H-NMR, IR and MASS spectrometry and elemental analysis techniques. The molecular structure of the compound in the ground state has been modelling using density functional theory (DFT) with B3LYP/6-311++g(d,p) level. The molecular docking of 2-(p-chloro-benzyl)-5-[3-(4-ethly-1-piperazynl) propionamido]-benzoxazole with COVID-19 main protease has been also performed by using optimized geometry and the experimentally determined dimensional structure of the main protease (M-pro) of COVID-19.

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