Synthesis, Solvent effects, Chemical reactivity, Molecular Docking and Molecular Dynamic Studies of Triazole derivative

Abstract

In the present study, (E)-3-(2-(4-amino-5-mercapto-4H-1,2,4-triazol-3-yl)hydrazono)methyl)-2-bromo-6-methoxyphenol (AMTMP) is synthesized and characterized utilizing FT-IR, FT-Raman, NMR, Mass Spectra, and vibrational modes at DFT/B3LYP/6-31G (d, p) computational studies. The calculated properties were subsequently compared to the results of experiments. The absorption characteristics were assessed through the utilization of various kinds of solvents. The molecular properties of AMTMP, including the natural bond orbital (NBO), molecular electrostatic potential (MEP), and local and global reactivity descriptors, were utilized to ascertain the stability, reactivity, and reactive sites on the molecule. Using molecular docking, we have investigated the AMTMP's affinity for CA-2 as well as its potential binding mode. For the purpose of assessing the stability of AMTMP-CA-2 complexes over time, MD simulations were performed. The results suggest that AMTMP could act as CA-2 inhibitor for targeting GSC in GBM.