Molecular dynamics simulation of complex Histones Deacetylase (HDAC) Class II <i>Homo Sapiens</i> with suberoylanilide hydroxamic acid (SAHA) and its derivatives as inhibitors of cervical cancer

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Title	*Molecular dynamics simulation of complex Histones Deacetylase (HDAC) Class II Homo Sapiens* with suberoylanilide hydroxamic acid (SAHA) and its derivatives as inhibitors of cervical cancer**
Authors	Usman Sumo Friend Tambunan¹*, Ridla Bakri¹, Tirtana Prasetia¹, Arli Aditya Parikesit¹ & Djati Kerami²
Affiliation	¹Department of Chemistry, Faculty of Mathematics and Science, University of Indonesia, Depok 16424 Indonesia; ²Department of Mathematics, Faculty of Mathematics and Science, University of Indonesia, Depok 16424 Indonesia
Email	usman@ui.ac.id; *Corresponding author
Article Type	Hypothesis
Date	Received May 25, 2013; Accepted June 01, 2013; Published July 17, 2013
Abstract	Cervical cancer is second most common cancer in woman worldwide. Cervical cancer caused by human papillomavirus (HPV) oncogene. Inhibition of histone deacetylase (HDAC) activity has been known as a potential strategy for cancer therapy. SAHA is an HDAC inhibitor that has been used in cancer therapy but still has side effects. SAHA modification proposed to minimize side effects. Triazole attachment on the chain of SAHA has been known to enhance the inhibition ability of SAHA and less toxic. In this study, it will be carried out with molecular dynamic simulations of SAHA modifications consisting ligand 1a, 2a and, 2c to interact with six HDAC in hydrated conditions. To all six HDAC Class II, performed docking with SAHA and a modified inhibitor. The docking results were then carried out molecular dynamics simulations to determine the inhibitor affinities in hydrated conditions. The molecular dynamic simulations results show better affinities of ligand 2c with HDAC 4, 6, and 7 than SAHA itself, and good affinity was also shown by ligand 2a and 1c on HDAC 5 and 9. The results of this study can be a reference to obtain better inhibitors.
Keywords	Cervical cancer, HPV, HDAC, Triazole, SAHA, Modified inhibitor, Docking, Dynamic.
Citation	Tambunan et al. Bioinformation 9(13): 696-700 (2013)
Edited by	P Kangueane
ISSN	0973-2063
Publisher	Biomedical Informatics
License	This is an Open Access article which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly credited. This is distributed under the terms of the Creative Commons Attribution License.