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.
The threat of cervical cancer is a serious problem for the women's health. It is already known that the cause of cervical cancer is definitely HPV (Human Papilloma Virus). The drug development is the most reasonable approach for coping with HPV infection. The development of HDACi (Histone Deacetylase inhibitor) is seen as a feasible method for curing the threat of cervical cancer. Rational drug design is our utilized pipeline for drug development. The LigX MOE-based method has been developed to investigate the molecular interaction of HDAC class II Homo sapiens with the designed lead compound. The method has found that ligands 1c, 2a, and 2c are indeed feasible to be formulated as drug candidates.
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