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

ÇELİK F., Ustabas R., SÜLEYMANOĞLU N., DİREKEL Ş., GÜLER H. İ., ÜNVER Y.

JOURNAL OF THE INDIAN CHEMICAL SOCIETY, cilt.98, sa.8, 2021 (SCI-Expanded) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 98 Sayı: 8
  • Basım Tarihi: 2021
  • Doi Numarası: 10.1016/j.jics.2021.100105
  • Dergi Adı: JOURNAL OF THE INDIAN CHEMICAL SOCIETY
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus, Analytical Abstracts, Chemical Abstracts Core, EMBASE
  • Anahtar Kelimeler: 1,2,3-triazole, FTIR-NMR spectroscopy, DFT calculations, Antimicrobial activity, Molecular docking study, CLICK CHEMISTRY, SCHIFF-BASE, CYCLOADDITION, LEISHMANIASIS, MICROWAVE, DESIGN, NMR
  • Gazi Üniversitesi Adresli: Evet

Özet

In this study, 4((1-(4-chlorobenzyl)-1H-1,2,3-triazole-4-yemethoxy)-3-methoxybenzaldehyde (I) was synthesized and molecular structure of compound I was confirmed by FTIR and NMR (H-1 and C-13 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 mu g/mL). In addition, compound I was not effective against leishmania species at the concentrations that were examined.