INHIBITION OF PROTEIN (ENZYME) DHNA BY USING MOLECULAR DOCKINGAbstract
Aim of this study was to generate a model of DHNA using protein sequence and homology modeling and then dock the modeled protein with an inhibitor. Molecular docking is a frequently used method in structure-based rational drug design. It is used for evaluating the complex formation of small ligands with large biomolecules, predicting the strength of the bonding forces and finding the best geometrical arrangements. For inhibition of final model built from the swiss model by using target sequence of DHNA from Shigella flexneri and template sequence from E. coli choose 4 types of ligand molecule in which 2 molecules (2-amino pyrimidine and neopterin) selected for docking with the help of Autodock Vina (software). And the final result is shown in docking result 1 and 2 respectively. Docking results shows mean binding energy -3.42 by neopterin and -2.77 by 2-amino, pyrimidine. Neopterin shows high mean binding energy in both of ligands so we can use neopterin as a strong inhibitor of DHNA.
P. Kant *, S. Hazra, R. K. Bijauliya and D. K. Chanchal
Department of Biotechnology, Indian Institute of Technology Roorkee, Roorkee, Uttarakhand, India.
05 August 2018
24 September 2018
30 September 2018
01 October 2018