计算机科学与系统生物学杂志

Inhibition Studies of Pyrimidine Class of Compounds on Enoyl-Acp Reductase Enzyme

Abstract

Sunil H. Ganatra, Manoj N. Bodhe and P. N. Tatode

Present work is aimed to identify and understand the inhibiting nature of Pyrimidine class of compounds to Enoyl acyl carrier proteinreductase (Enoyl-ACP reductase), which is one of the main receptor proteins used in drug discovery for screening anti-leprosy agents. Series of Pyrimidine based compounds virtually designed using the Molecular mechanic technique. The designed molecules were docked using with crystal structure of Enoyl-ACP reductase (PDB ID : 2NTV) using Autodock molecular docking software. The method uses rigid-protein and flexible ligand-techniques to acquire maximum conformations of ligand molecules. The docking results were evaluated using the acquired binding energy values for each ligand-protein complex. Those molecules having higher negative binding energy values with higher hydrogen bonds are selected for further analysis. The selected molecules show better hydrophobic, electrostatic and steric interactions with receptor protein. It is reported that the presence of –CH2OH at R1 and –C6H5 at R2 and R3 positions enhance the negative binding energy (�?¢�?�?�?�?�G kcal mol-1) values. Particularly –OC6H5 at R1and –OH at R2 help in increasing the interactions between ligand and protein. The results show the molecular level interactions and inhibit the receptor protein.