Table of Contents Author Guidelines Submit a Manuscript
E-Journal of Chemistry
Volume 8 (2011), Issue 4, Pages 1566-1573

Molecular Dynamic Simulation of 3-(5-Chloro-2, 4-dihydroxyphenyl)-pyrazole-4-carboxamide and HSP90 Molecular Chaperone Interaction

Leila Baramakeh

Department of Chemistry, Marvdasht Branch, Islamic Azad University, Marvdasht, Iran

Received 13 November 2010; Accepted 21 January 2011

Copyright © 2011 Hindawi Publishing Corporation. This is an open access article distributed under the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.


The calculation of free energy differences of a system is of great importance as the rate and extent of many if not all chemical and biophysical processes are governed by the nature of underlying free energy landscape. In this study the preferential binding of 3-(5-chloro-2, 4-dihydroxyphenyl)–pyrazole-4-carboxamide (4BC) and Heat shock protein 90(Hsp90) molecular chaperone has been evaluated using molecular dynamics simulation. A soft core potential was used during the mutations to facilitate the creation and deletion of atoms. Trajectory analysis showed a stable equilibrium after energy minimization. Potential energy plot showed equilibrium around -69520 and -183859 kJ/mol for Hsp90 and Hsp90-4BC. Kinetic energy also was calculated for Hsp90 and Hsp90-4BC as 44500 and 65928.29 kJ/mol, respectively.