Synthesis, DFT Study, Molecular Docking and Drug- Likeness Analysis of the New Hydrazine-1-Carbothioamide, Triazole and Thiadiazole Derivatives: Potential Inhibitors of HSP90

Çapan İ., Servi S., Yıldırım İ. , Sert Y.

CHEMISTRYSELECT, vol.6, pp.5838-5846, 2021 (Journal Indexed in SCI)

  • Publication Type: Article / Article
  • Volume: 6
  • Publication Date: 2021
  • Doi Number: 10.1002/slct.202101086
  • Title of Journal : CHEMISTRYSELECT
  • Page Numbers: pp.5838-5846


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.