ArticleJournal of enzyme inhibition and medicinal chemistry2018
The discovery of novel HDAC3 inhibitors via virtual screening and in vitro bioassay.
Article in Journal of enzyme inhibition and medicinal chemistry, 2018. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 9 papers.
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Who cites it
9 citing papers in PubMed.
- HDAC3_VS_assistant: cheminformatics-driven discovery of histone deacetylase 3 inhibitors.Molecular diversity · 2025Article
- Discovery of Novel Metalloenzyme Inhibitors Based on Property Characterization: Strategy and Application for HDAC1 Inhibitors.Molecules (Basel, Switzerland) · 2024Article
- Nutritional Provision of Iron Complexes by the Major Allergen Alt a 1 to Human Immune Cells Decreases Its Presentation.International journal of molecular sciences · 2023Article
- Medicinal chemistry advances in targeting class I histone deacetylases.Exploration of targeted anti-tumor therapy · 2023Review
- Prospect of Anterior Gradient 2 homodimer inhibition via repurposing FDA-approved drugs using structure-based virtual screening.Molecular diversity · 2022Article
- Identification of novel leads as potent inhibitors of HDAC3 using ligand-based pharmacophore modeling and MD simulation.Scientific reports · 2022Article
- Hybrid inhibitors of DNA and HDACs remarkably enhance cytotoxicity in leukaemia cells.Journal of enzyme inhibition and medicinal chemistry · 2020Article
- Rescoring and Linearly Combining: A Highly Effective Consensus Strategy for Virtual Screening Campaigns.International journal of molecular sciences · 2019Article
- Two New 1,3,4-Oxadiazoles With Effective Antifungal Activity AgainstFrontiers in microbiology · 2019Article
Corrections and comments
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Authors and funding
5 authors.
Funding
Abstract
Histone deacetylase 3 (HDAC3) is a potential target for the treatment of human diseases such as cancers, diabetes, chronic inflammation and neurodegenerative diseases. Previously, we proposed a virtual screening (VS) pipeline named "Hypo1_FRED_SAHA-3" for the discovery of HDAC3 inhibitors (HDAC3Is) and had thoroughly validated it by theoretical calculations. In this study, we attempted to explore its practical utility in a large-scale VS campaign. To this end, we used the VS pipeline to hierarchically screen the Specs chemical library. In order to facilitate compound cherry-picking, we then developed a knowledge-based pose filter (PF) by using our in-house quantitative structure activity relationship- (QSAR-) modelling approach and coupled it with FRED and Autodock Vina. Afterward, we purchased and tested 11 diverse compounds for their HDAC3 inhibitory activity in vitro. The bioassay has identified compound 2 (Specs ID: AN-979/41971160) as a HDAC3I (IC
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Registered trials
Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.