Homology modeling, docking and molecular dynamics simulation of class I HDACs

COMP 229

Di-Fei Wang, dwang@nd.edu1, Olaf G. Wiest2, and Paul Helquist1. (1) Department of Chemistry and Biochemistry, Walther Cancer Center, University of Notre Dame, Notre Dame, IN 46556-5670, (2) Walther Cancer Research Center, University of Notre Dame, 251 Nieuwland Science Hall, Notre Dame, IN 46556
Histone deacetylases (HDACs) play a very important role in gene transcriptional process. It has been found inhibition of HDACs activities could modulate cell growth and reduce the formation of several kinds of human cancer cells. In order to obtain a better understanding of the interactions between Class I HDACs and their ligands, homology models of HDAC1-HDAC3 have been constructed. These were then used in detailed docking studies. Selected HDAC-inhibitor complexes were then subjected to extended molecular dynamics simulations using AMBER. These results will guide the further selective HDAC inhibitor design.

Poster Session -- Sponsored by Novartis Institutes for BioMedical Research
6:00 PM-8:00 PM, Tuesday, 30 August 2005 Washington DC Convention Center -- Hall A, Poster

8:00 PM-10:00 PM, Monday, 29 August 2005 Washington DC Convention Center -- Hall A, Sci-Mix

Division of Computers in Chemistry

The 230th ACS National Meeting, in Washington, DC, Aug 28-Sept 1, 2005