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

• Published in: Journal of the Indian Chemical Society 2021-08, Vol.98 (8), p.100105, Article 100105
• Main Authors: Çelik, Fatih, Ustabaş, Reşat, Süleymanoğlu, Nevin, Direkel, Şahin, Güler, Halil İbrahim, Ünver, Yasemin
• Format: Article
• Language: English
• Subjects: 1,2,3-triazole; Antimicrobial activity; DFT calculations; FTIR-NMR spectroscopy; Molecular docking study
• ISSN: 0019-4522
• DOI: 10.1016/j.jics.2021.100105

In 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. [Display omitted] •4-((1-(4-chlorobenzyl)-1H-1,2,3-triazol-4-yl)methoxy)-3-methoxy benzaldehyde (I) were synthesized.•Experimental and theoretical FTIR and NMR spectra of the compound were obtained.•All calculations were carried out at DFT/B3LYP/6-311G++(d,p) level.•The molecular docking study was carried out.•The antibacterial and antileishmanial activities of compound I were tested.