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

In this work, we report the synthesis, spectroscopic characterization, reactivity study, photophysical properties and evaluation of alpha-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 alpha-glucosidase enzyme revealed that the title compound has alpha-glucosidase inhibitory activity with IC 50 value of 43.92 mu g/mL. Molecular docking studies were carried out to understand the binding mechanism of the title compound in the active site of the alpha-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.(c) 2022 Elsevier B.V. All rights reserved.

Automated summary

This work presents the synthesis, spectroscopic characterization, reactivity study, photophysical properties, and evaluation of the alpha-glucosidase inhibitory activity of a pyrazole-triazole hybrid molecule. The compound's reactivity was investigated using density functional theory calculations, and its photophysical properties were studied with time-independent density functional theory calculations. In vitro experiments revealed that the compound possesses alpha-glucosidase inhibitory activity. Molecular docking and molecular dynamics simulations were conducted to investigate the binding mechanism of the compound in the active site of the enzyme.