AIMC Topic: Histone Deacetylase Inhibitors
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A new computational cross-structure-activity relationship (C-SAR) approach applies to a selective HDAC6 inhibitor dataset for accelerated structure development.
Computers in biology and medicine
Apr 30, 2025
Several structure-activity relationship (SAR) methodologies have been developed for the research community to improve the potential activity of prototype structures. To accomplish this, Topliss proposed the Topliss tree and the Topliss Batchwise sche...
A semiempirical and machine learning approach for fragment-based structural analysis of non-hydroxamate HDAC3 inhibitors.
Biophysical chemistry
Feb 15, 2025
Interest in HDAC3 inhibitors (HDAC3i) for pharmacological applications outside of cancer is growing. However, concerns regarding the possible mutagenicity of the commonly used hydroxamates (zinc-binding groups, ZBGs) are also increasing. Considering ...
HT_PREDICT: a machine learning-based computational open-source tool for screening HDAC6 inhibitors.
SAR and QSAR in environmental research
Jul 15, 2024
Histone deacetylase 6 (HDAC6) is a promising drug target for the treatment of human diseases such as cancer, neurodegenerative diseases (in particular, Alzheimer's disease), and multiple sclerosis. Considerable attention is paid to the development of...
Phenotypic screening with deep learning identifies HDAC6 inhibitors as cardioprotective in a BAG3 mouse model of dilated cardiomyopathy.
Science translational medicine
Jul 6, 2022
Dilated cardiomyopathy (DCM) is characterized by reduced cardiac output, as well as thinning and enlargement of left ventricular chambers. These characteristics eventually lead to heart failure. Current standards of care do not target the underlying ...
HDAC3i-Finder: A Machine Learning-based Computational Tool to Screen for HDAC3 Inhibitors.
Molecular informatics
Nov 23, 2020
Histone deacetylase 3 (HDAC3) is a potential drug target for treatment of human diseases such as cancer, chronic inflammation, neurodegenerative diseases and diabetes. Machine learning (ML) as an essential cheminformatics approach has been widely use...
Identification of potential histone deacetylase1 (HDAC1) inhibitors using multistep virtual screening approach including SVM model, pharmacophore modeling, molecular docking and biological evaluation.
Journal of biomolecular structure & dynamics
Sep 9, 2019
Histone Deacetylases (HDACs) play a significant role in the regulation of gene expression by modifying histones and non-histone substrates. Since they are key regulators in the reversible epigenetic mechanism, they are considered as promising drug ta...
Multiple Machine Learning Based-Chemoinformatics Models for Identification of Histone Acetyl Transferase Inhibitors.
Molecular informatics
Apr 23, 2018
The histone acetyl transferase (HAT) are involved in acetylation of histones that lead to transcription activation in numerous gene regulatory mechanisms. There are very few GCN5 HAT inhibitors reported despite of their role in cancer progression. In...
Peanut testa extracts possessing histone deacetylase inhibitory activity induce apoptosis in cholangiocarcinoma cells.
Biomedicine & pharmacotherapy = Biomedecine & pharmacotherapie
Dec 27, 2017
Previous studies demonstrated that peanut testa extracts (KK4 and ICG15042) containing natural histone deacetylase (HDAC) inhibitors inhibited the growth of several human cancer cell lines via apoptosis induction. The aims of this study were to inves...
Molecular mechanisms of suberoylanilide hydroxamic acid in the inhibition of TGF-β1-mediated canine corneal fibrosis.
Veterinary ophthalmology
Nov 12, 2015
OBJECTIVE: To investigate molecular mechanisms mediating anti-fibrotic effect of SAHA in the canine cornea using an in vitro model. We hypothesized that SAHA attenuates corneal fibrosis by modulating Smad-dependent and, to a lesser extent, Smad-indep...
PTML Modeling for Alzheimer's Disease: Design and Prediction of Virtual Multi-Target Inhibitors of GSK3B, HDAC1, and HDAC6.
Current topics in medicinal chemistry
Jan 1, 2020
BACKGROUND: Alzheimer's disease is characterized by a progressive pattern of cognitive and functional impairment, which ultimately leads to death. Computational approaches have played an important role in the context of drug discovery for anti-Alzhei...
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