1,2,3-triazole derivative: Synthesis, characterization, DFT, molecular docking study and antibacterial-antileishmanial activities


ÇELİK F., Ustabaş R., SÜLEYMANOĞLU N., Direkel Ş., GÜLER H. İ. , ÜNVER Y.

Journal of the Indian Chemical Society, vol.98, no.8, 2021 (Peer-Reviewed Journal) identifier identifier

  • Publication Type: Article / Article
  • Volume: 98 Issue: 8
  • Publication Date: 2021
  • Doi Number: 10.1016/j.jics.2021.100105
  • Journal Name: Journal of the Indian Chemical Society
  • Journal Indexes: Science Citation Index Expanded, Scopus, Analytical Abstracts, Chemical Abstracts Core, EMBASE
  • Keywords: 1,2,3-triazole, FTIR-NMR spectroscopy, DFT calculations, Antimicrobial activity, Molecular docking study, CLICK CHEMISTRY, SCHIFF-BASE, CYCLOADDITION, LEISHMANIASIS, MICROWAVE, DESIGN, NMR

Abstract

© 2021 Indian Chemical SocietyIn this study, 4-((1-(4-chlorobenzyl)-1H-1,2,3-triazole-4-yl)methoxy)-3-methoxybenzaldehyde (I) was synthesized and molecular structure of compound I was confirmed by FTIR and NMR (1H and 13C NMR) spectroscopic methods. The geometric structure of compound I was optimized by DFT/B3LYP method using 6–311++G(d, p) basis set. The molecular docking study was carried out against six different proteins. The antibacterial and antileishmanial activities of compound I were tested by microdilution broth with Alamar blue method and minimum inhibitor concentrations (MIC) were determined. According to the test results, it was found to be effective against eleven types of bacteria at different concentrations (MIC: 312–5000 ​μg/mL). In addition, compound I was not effective against leishmania species at the concentrations that were examined.