About Author: Mr. Naresh. M. Reddy
PG Diploma (Cheminformatics),
Nizam College, Osmania University
Hyderabad.
Abstract
Oral strontium ranelate is an alternative oral treatment, belonging to a class of drugs called dual action bone agents. The objective of this investigation was to characterize and determine the effect of the Strontium ranelate on Calcium sensor receptor (CASR) which is an important protein involved Osteophoresis. Homology modeling of CASR has been performed based on the crystal structure of the 2E4U (Chain A) by using Modeller software. With the aid of the molecular mechanics and molecular dynamics methods, the final model is obtained and is further assessed by procheck and verify 3D graph programs, which showed that the final refined model is reliable. With this model, a flexible docking study of CASR with a group of Ranelic acids were selected from the previous publications was performed. The results indicated that VAL1,SER18,SER2,GLU241 in CASR are important determinant residues in binding as they have strong hydrogen bonding with Ranelic acids. These hydrogen binding interactions play an important role for stability of the complex. Among the 15 compunds, 6th showed best docking result. Our results may be helpful for further experimental investigations.