Abstract

MOLECULAR DOCKING STUDIES OF SOME HYBRID PHENYL THIAZOLYL 1,3,5 TRIAZINE DERIVATIVES WITH PFDHFR ENZYME

Bornali Hazarika*, Surajit Kumar Ghosh, Arpita Das, Neelakshi Sharma, Jun Moni Kalita and Sanjib Kumar Sarma

ABSTRACT

Drug resistance acquired by Plasmodium falciparum (Pf) is a major problem in the treatment and control of malaria. Present study deals with docking of some hybrid phenyl thiazolyl-1,3,5-triazine analogues with quadruple mutant Plasmodium falciparum Dihydrofolate Reductase (DHFR) enzyme using Accelyr’s Discovery studio version 2.5 (uses Ligandfit protocol). The binding affinities of designed molecules to the target protein were calculated based on their average binding energies. Molecules containing piperazine side chain such as A308, A315, A303 have shown good binding energy and they can be considered for further study.

Keywords: Malaria, Dihydrofolate reductase, Molecular Docking, Ligandfit.