PJB-2017-583
INSILICO PREDICTION OF SELECTIVE INHIBITOR AGAINST HDAC1 BY USING NATURALLY DERIVED PLANT INHIBITORS
SADDIA BANO
Abstract
Epigenetics play a pivotal role in normal expression of gene. Histone acetylation and deacetylation helps in proper regulation of a gene expression. Histone Deacetylases are such group of enzymes that are responsible for gene silencing. HDACs are one the most important therapeutic target for the treatment of cancer. Deregulation in HDACs may responsible for abnormal cell proliferation. Computational approaches have been developed to design molecular inhibitors that are involved in the obstruction of cellular proliferation. The objective of this study is to predict a selective inhibitor against HDAC1 that help in reduction of abnormal cell proliferation. HDAC inhibitors derived from natural resources shown to have a regulatory effect similar to those of pharmacological HDAC inhibitors with minimum side-effects. The study comprised of Designing Pharmacophore models by using naturally derived inhibitors. Virtual Screening of pharmacophore models to find compounds with similar features as of pharmacophore models, Docking of screened compounds with HDAC1,ligand-protein binding interactions further help in the selection of candidates for lead compounds on the basis of high binding affinities, Toxicity analysis of the selected compounds, Selection of lead compound according Lipinski rule of five. The predicted compound may target the receptors that reduce the excitation of the affected cells and it may further use for in vitro experimental studies.
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