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Structure-based drug designing of histone deacetylase-2 inhibitors as anticancer agents

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Title Structure-based drug designing of histone deacetylase-2 inhibitors as anticancer agents
 
Creator Bisht, Somya
Singh, Anita
Subbarao, Naidu
 
Subject Histone deacetylase
molecular dynamics
4LY1
ADME property
 
Description 976-988
Histone deacetylase 2 (HDAC-2) in tumor development and carcinogenesis is a promising therapeutic target for cancer
treatment. HDAC-2 belongs to class I histone deacetylase and acts as a transcriptional repressor through the deacetylation of
lysine residues present at the N-terminal tail of histone proteins (H2A, H2B, H3, and H4). They are overexpressed in various
solid tumors like cutaneous T cell lymphoma, colorectal cancer, prostate cancer, lung cancer, breast cancer, gastric cancer,
liver cancer, and medulloblastoma. Hence, targeting HDAC-2 could be a rewarding strategy to combat cancer. The goal of
the research is to design, develop, and identify molecules through docking, Ligplot, ADMET properties, and molecular
dynamic studies. The compound CHEMBL4087539 has been observed to be a top scoring inhibitor against HDAC-2. The
molecular dynamics simulation shows the convergence of ligand protein interaction. In the 100 ns, the ligand strongly
interacts with HDAC-2. Furthermore, the ADME studies show the suitability of predicted inhibitor as a drug like molecule.
 
Date 2022-09-19T10:09:59Z
2022-09-19T10:09:59Z
2022-09
 
Type Article
 
Identifier 2583-1321 (Online); 0019-5103 (Print)
http://nopr.niscpr.res.in/handle/123456789/60507
https://doi.org/10.56042/ijc.v61i9.60668
 
Language en
 
Publisher NIScPR-CSIR,India
 
Source IJC Vol.61(09) [Sep 2022]