Abstract

MOLECULAR DOCKING STUDIES OF SOME PYRIMIDINE SUBSTITUTED 4H -1 -BENZOPYRAN-4-ONES AND PYRAZOLE SUBSTITUTED 4H -1 -BENZOPYRAN-4-ONES

Satish M. Bhalekar*

Abstract

Earlier we have reported the synthesis of 2-[4((4-substituted Phenyl -6- methyl-1,2,3,4-tetrahydro-1,3-diazin-2-thion-5-yl)carbonylamino) Phenyl]-4H-1-Benzopyran-4-ones 2(a-g) and 2-[4-(4-Formyl-3- (Substituted Phenyl) Pyrazol-1-yl) Phenyl]-4H-Benzopyran-4-ones 3(a-d). The above compounds were derived from 2-(4-aminophenyl)- 4H -1 -benzopyran-4-one. In the present paper the molecular docking studies of these molecules is reported. Structures of the synthesized molecules were docked to the target protein molecules of disease producing pathogens using AutoDock Vina, a docking tool. The molecular docking showed good score of bioavailability. SwissADME studies were carried out to test the gastro- intestinal absorption and brain permeation.

Keywords: 4H-1-Benzopyran-4-one, Pyrimidine, Pyrazole, Molecular docking, AutoDock Vina, SwissADME analysis.