Insilico Binding Evaluation of Solid State Structures of Few Bromo Substituted Aryl Chalcones - Structure Based Lead Identification for Human Aldose Reductase Inhibition

摘要

Solid state structure of a compound reveals the information on intermolecular forces experienced by the molecule. This information is helpful in understanding the molecular recognition process. One of the most important features in intermolecular forces is halogen bond which has been identified as similar to hydrogen bond. Halogen bond in solid state structures is being studied widely and interesting results are being delivered. Apart from directional specificity in crystal packing halogen bond has been identified to possess specificity in binding with several biological targets. We have performed docking studies on human aldose reductase (AR), a potential target for the treatment of diabetic complications. The study was performed using the solid state structure of the small molecules in the high resolution AR binding site. Study molecules were selected based on structural features of the co crystallized inhibitor (IDD594). Results suggested that the structural features of (2E)-1-(2-Bromo-phen-yl)-3-(4- bromo-phen-yl)prop-2-en-1-one are more satisfactory to be consider for lead development and optimization studies