In this research, the new hydrazine-1-carbothioamides (IC32
and IC34) having unsubstituted benzimidazole skeleton were
converted to 1, 2, 4-triazole derivatives (IC42 and IC44) by Ncyclization
reaction using the microwave-assisted synthesis
method in the basic medium with high efficiency in a short
time. 2-Amino-1,3,4-thiadiazole derivatives (IC52 and IC54)
were obtained from the carbothioamides in the acidic medium
by S-cyclization using the conventional method. The structure
of all compounds was confirmed by FT-IR, 1HNMR, and 13CNMR
spectroscopic techniques. The optimized structures, theoretical
NMR shielding values in DMSO-d6 solvent, the frontier molecular
orbital, molecular electrostatic potential, and non-linear
optical properties of these molecules were calculated in the
Gaussian 09 W package program by using DFT method/B3LYP
function and 6-311+ +G (d, p) basis set. All calculations except
NMR calculations were performed in the gas phase and the
obtained results were interpreted within the related sections.
The discovery of new drugs is of great importance in combating
health problems and improving the quality of human life.
In the light of this information, molecular docking with
Autodock Vina and physicochemical calculations with the
SwissADME server were performed at the end of the article.
Therefore, the inhibiting potential of the ligands containing
different groups in their structure was investigated for the first
time in this study.