Abstract

DOCKING AND CRYSTAL STRUCTURE ANALYSIS OF SOME PHENYL THIAZOLYL TRIAZINE DERIVATIVES WITH QUADRAPOLE MUTANT PFDHFR-TS ENZYME AND THEIR SYNTHESIS

Jun Moni Kalita*, Surajit Kumar Ghosh, Supriya Sahu, Mayurakhi Dutta, Hans Raj Bhat

ABSTRACT

Docking studies were performed on quadruple mutant Plasmodium falciparum dihydrofolate reductase (DHFR) enzyme. Ligandfit, a popular docking protocol available with Accelrys’ Discovery Studio version 2.5 was used to dock a designed library of phenyl thiazolyl derivatives into the active site of DHFR. In conjunction with Protein-Ligand interaction scores, predicted binding modes and key protein-ligand interactions were evaluated and analyzed to select compounds from the designed library. Selected compounds were synthesized and characterization of synthesized molecules was done.

Keywords: Molecular docking, Ligandfit, Binding Energy, 1J3K WR99210.