NDLI: 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

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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

Content Provider	Semantic Scholar
Author	Bakri, Ridla Prasetia, Tirtana Parikesit, Arli Aditya Kerami, Djati
Copyright Year	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.
Starting Page	696
Ending Page	700
Page Count	5
File Format	PDF HTM / HTML
DOI	10.6026/97320630009696
PubMed reference number	23930022
Journal	Medline
Volume Number	9
Alternate Webpage(s)	http://www.bioinformation.net/009/97320630009696.pdf
Alternate Webpage(s)	https://doi.org/10.6026/97320630009696
Journal	Bioinformation
Language	English
Access Restriction	Open
Content Type	Text
Resource Type	Article

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