Abstract

SYNTHESIS AND MOLECULAR DOCKING STUDIES OF NOVEL SUBSTITUTED 1,3,4-OXADIAZOLO- [3,2-a]-1,3,5-TRIAZINE AND 1,3,4-THIADIAZOLO-[3,2- a]-1,3,5-TRIAZINE DERIVATIVES: A RATIONAL APPROACH TO ANTICANCER DRUG DESIGN

Deepak Kumar Basedia*, Birendra Shrivastava, B. K. Dubey, Pankaj Sharma

Abstract

A series of compounds 1,3,4-oxadiazolo-[3,2-a]-1,3,5-triazine and 1,3,4-thiadiazolo-[3,2-a]-1,3,5-triazine derivatives were synthesized in good yield by four different scheme under standard reaction condition. Their structures were confirmed by spectral analysis (IR, NMR & Mass). Molecular docking of title compounds were done using V-Life MDS docking software on breast cancer protein BRCA1 (PDB: 2IOK) and their protein receptor interaction study has done to identify potential anticancer compound based on dock score.

Keywords: 1,3,5-Triazine, Molecular docking, Dock score, Breast cancer protein BRCA1, V-Life MDS, Anticancer activity