Synthesis and investigations of reactive properties, photophysical properties and biological activities of a pyrazole-triazole hybrid molecule

Karrouchi K., ÇELİK İ., Fettach S., Karthick T., Bougrin K., Radi S., ...Daha Fazla

Journal of Molecular Structure, cilt.1265, 2022 (SCI-Expanded) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 1265
  • Basım Tarihi: 2022
  • Doi Numarası: 10.1016/j.molstruc.2022.133363
  • Dergi Adı: Journal of Molecular Structure
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus, Academic Search Premier, Chemical Abstracts Core, INSPEC
  • Anahtar Kelimeler: Reactivity descriptors, Photophysical, Docking, Molecular dynamics, MM-PBSA
  • Erciyes Üniversitesi Adresli: Evet

Özet

© 2022In this work, we report the synthesis, spectroscopic characterization, reactivity study, photophysical properties and evaluation of α-glucosidase inhibitory activity pyrazole-triazole hybrid molecule. Reactive properties of the title compound have been investigated using density functional theory (DFT) calculations. Local reactive descriptors such as condensed versions of Fukui functions and Molecular electrostatic potential were used to predict the chemical reactivity. Further, the influence of solvents on the photophysical properties was investigated by using Time independent Density Functional Theory (TDDFT) calculations. In addition, the in vitro anti-diabetic activity against α-glucosidase enzyme revealed that the title compound has α-glucosidase inhibitory activity with IC50 value of 43.92 µg/mL. Molecular docking studies were carried out to understand the binding mechanism of the title compound in the active site of the α-glucosidase enzyme. The stability of the protein-ligand complex was validated by Molecular Dynamics (MD) simulations and Molecular Mechanics Poisson-Boltzmann Surface Area (MMPBSA) analysis.