Abstract

MOLECULAR DOCKING STUDIES OF SOME PYRAZOLE AND ITS HETEROCYCLIC DERIVATIVES

Satish M. Bhalekar*, Santosh V. Raskar and Peter R. Rodrigues

Abstract

Synthesis of 1-Thiocarboxamido-3-methyl -4-(4-arylhydrazono)-5-(5- bromopyridin-2-yl)imino-4,5-dihydropyrazole derivatives, 4-(4- Bromophenyl)-2-[4-(arylhydrazono-3-methyl-5-(5-bromopyridin-2- yl)imino-4,5-dihydropyrazol-1-yl]-1,3-thiazole derivatives and 4-(3- bromophenyl)-N-(1-(4-(4-bromophenyl)thiazol-2-yl)-3-methyl-4-(2- phenylhydrazono)-4,5-dihydro-1H-pyrazol-5-ylidene)-6-(4- nitrophenyl)pyrimidin-2-amine derivatives is reported. We are hereby reporting molecular docking studies of these molecules. Compounds 1 (a-h) have pyrazole and pyridine ring along with thiocarboxamide group. This thiocarboxamide group was cyclised to thiazole to obtain 2 (a-h). Compounds 3 (a-h) have pyrazole, thiazole and pyrimidine ring. Structures of these molecules were docked to the target protein molecules of disease producing pathogens using Auto Dock Vina, a docking tool. Swiss ADME studies were carried out to test the gastro- intestinal absorption and brain permeation.

Keywords: Pyrazole, Thiazole, Pyridine, Pyrimidine, Molecular docking, Swiss ADME analysis.