Development of a 3D QSAR Model for the Prediction of HDAC2 Inhibitory Activity

Authors

Keywords:

HDAC2, HDAC2 inhibitors, 3D QSAR, CoMSIA, Molecular docking

Abstract

Histone Deacetylase 2 (HDAC2) plays an important role in various dangerous disease pathologies such as cancer, and was recently shown to be a desirable target for selective inhibition, thus multiple studies were conducted in an effort to develop potent selective HDAC2 inhibitors. This study focuses on developing a 3D QSAR model using a modified CoMSIA approach, in order to better determine inhibitory activity of novel compounds, while also providing a model to guide further inhibitor design and optimization. The models were generated using 168 carefully selected inhibitors from the literature, and were thereafter evaluated and validated through multiple parameters to determine the model with the best predictivity. The best generated model was then studied to identify important compound physiochemical properties that significantly affect inhibitory activity against HDAC2, and it was found that the presence of large bulky groups at the active site rim, together with an aromatic ring within the hydrophobic channel, enhance HDAC2 inhibitory activity.

 

Author Biography

Faten Alchab, Tishreen University

Professor – Department of pharmaceutical chemistry and drug control – Faculty of pharmacy – Tishreen university – Latakia – Syria

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Published

2025-02-16

How to Cite

1.
Mohamed M, Alchab F. Development of a 3D QSAR Model for the Prediction of HDAC2 Inhibitory Activity. Tuj-hlth [Internet]. 2025Feb.16 [cited 2025Mar.27];46(6):311-30. Available from: https://journal.tishreen.edu.sy/index.php/hlthscnc/article/view/18378

Issue

Vol. 46 No. 6 (2024): Tishreen University Journal. Health Sciences Series

Section

Master student researches

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