A promising histone deactelase inhibitors from secondary metabolites-An in-silico approach Devi Parthiban Brindha*, Mani Shivanika Department of Bio-Engineering, B. Tech Biotechnology, School of Engineering, Vels Institute of Science, Technology and Advanced Studies, Pallavaram, Chennai-117 *Corresponding Author E-mail: pbrindhadevi@gmail.com
Online published on 30 April, 2021. Abstract The hereditary unit of information, Deoxyribonucleic Acid (DNA) is present as compact structure chromatin, with the help of the histone and non-histone proteins. The equilibrium between the acetylation and deacetylation of the histone and non-histone proteins is essential for the regulation of the transcription and is controlled by the Histone Acetyltransferase (HAT) and Histone Deacteylase (HDAC) respectively. Imbalance of such leads to abnormal gene expression, even causing cancer development. HDAC activity is to remove the acetyl group, resulting hypoacetylation of histone protein, thus tightening the DNA wrapping around the nucleosomes, thereby decreasing the chances of Transcription factor binding. The aim of the study is to evaluate the drug likeliness and the determination of the action of secondary metabolites against the active site of the HDAC-2 by Insilco approach. It would be an initiative towards the development of opting natural compound as a lead for the treatment of disease caused due to the HDAC protein. In the present study, docking results discovered the binding of secondary metabolites with the Histone Deacetylase 2. Among those compounds, “Sphingosine 1-phosphate” and “oxamflatin” have binding energies greater than −11.88kCal/mol at the active site region of HDAC2 and gratify Lipinski's rule, the basis for the lead to be used as an oral drug. Hence, it can be concluded that the secondary metabolites could be potent drugs for HDAC inhibitor Top Keywords Deactelase Inhibitors, Secondary metabolites, Hypoacetylation. Top |