Molecular docking studies on mycobacterial tuberculosis-6-oxopurine phosphoribosyltransferase EMRB with pyrimidine derivatives

Pyrimidine derivatives are associated with broad spectrum of biological activities including anti-microbial, anticancer, anti-inflammatory etc. This prompted us to use compounds containing pyrimidine moiety and to evaluate for anti microbial activity. The present study is an in silico approach that aims at finding out the potency of pyrimidine derivatives against multidrug resistant protein of Mycobacterium tuberculosis. In the present work, a complete molecular docking and visualisation of the interaction between multidrug resistance protein (MTB) and pyrimidine derivatives are performed. Drug discovery and development involves ligand selection, protein target identification, protein modeling and molecular docking studies. Molecular docking of the active compounds ‘pyrimidine’ into Mycobacterial tuberculosis-6-oxopurine phosphorisbosyltransferase was carried out using ‘Flexible Docking’ protocol of Discovery Studio 4.0 software in order to predict the affinity and orientation of the synthesized compounds at the active site of the protein. ADMET properties of the compounds were also found to be satisfactory. 5-(4-methoxybenzyl)-6-aminopyrimidine-2,4 (3H,5H)-dione showed good interactions with Mycobacterial Tuberculosis – 6-Oxopurine Phosphoribosyltransferase protein and had good libdock score (47.244) and ligscores1 &2 (4.85, 5.07).