ArticleJournal of computer-aided molecular design2020
Exploring the inhibitory activity of valproic acid against the HDAC family using an MMGBSA approach.
Article in Journal of computer-aided molecular design, 2020. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 28 papers, 1 of them a synthesis that pooled it.
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The trial behind it
Trials whose registry record cites this paper, or whose number appears in the abstract. A trial that started after this paper was published is citing it as background, not reporting it.
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Who cites it
28 citing papers in PubMed, 1 synthesis or guideline pooled it, 53 citations in OpenAlex.
- Evaluating the efficacy of valproic acid in alcohol use disorder: a systematic analysis of clinical trials from ClinicalTrials.gov.Frontiers in pharmacology · 2025Pooled it
- A Novel Epigenetic Mechanism of Intestinal NHE3 Gene Regulation by Histone Acetylation.International journal of molecular sciences · 2026Article
- Breaking into HIV-1's Epigenetic Vault: Cure Strategies to Eliminate the Viral Reservoir.Viruses · 2026Review
- Clinical Insights Into the Mechanistic Crossroads of Lamotrigine and Therapeutic Ketosis in Bipolar Depression.Biological psychiatry global open science · 2026Review
- Epigenetic Mechanisms of Suicidal Behavior Formation: A Review.Medical journal of the Islamic Republic of Iran · 2026Review
- Comprehensive Structure-Activity Relationship Analysis of Benzamide Derivatives as Histone Deacetylase 1 (HDAC1) Inhibitors.International journal of molecular sciences · 2025Article
- Unraveling PPARβ/δ nuclear receptor agonistsRSC advances · 2025Article
- The Structures, Functions, and Roles of Class III HDACs (Sirtuins) in Neuropsychiatric Diseases.Cells · 2024Review
- Delving into the Complexity of Valproate-Induced Autism Spectrum Disorder: The Use of Zebrafish Models.Cells · 2024Article
- Epigenetic and Metabolic Reprogramming of Fibroblasts in Crohn's Disease Strictures Reveals Histone Deacetylases as Therapeutic Targets.Journal of Crohn's & colitis · 2024Article
- Neuroinflammation and the role of epigenetic-based therapies for Huntington's disease management: the new paradigm.Inflammopharmacology · 2024Review
- Effect of valproic acid on histone deacetylase expression in oral cancer (Review).Oncology letters · 2024Review
- Histone deacetylase inhibitors VPA and WT161 ameliorate the pathological features and cognitive impairments of the APP/PS1 Alzheimer's disease mouse model by regulating the expression of APP secretases.Alzheimer's research & therapy · 2024Article
- The Role of Histone Deacetylases in NLRP3 Inflammasomesmediated Epilepsy.Current molecular medicine · 2024Review
- Traditional Therapeutics and Potential Epidrugs for CVD: Why Not Both?Life (Basel, Switzerland) · 2023Review
- Untargeted LC-MS/MS Metabolomics Study of HO-AAVPA and VPA on Breast Cancer Cell Lines.International journal of molecular sciences · 2023Article
- Valproic acid restricts mast cell activation by Listeria monocytogenes.Scientific reports · 2022Article
- A Role for Histone Deacetylases in the Biology and Treatment of Post-Traumatic Stress Disorder: What Do We Know and Where Do We Go from Here?Complex psychiatry · 2022Review
- Mechanistic insights of key host proteins and potential repurposed inhibitors regulating SARS-CoV-2 pathway.Journal of computational chemistry · 2022Article
- Valproic acid modulates collagen architecture in the postoperative conjunctival scar.Journal of molecular medicine (Berlin, Germany) · 2022Article
Corrections and comments
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Authors and funding
3 authors at 1 institution in 1 country.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Valproic acid (VPA) is a compound currently used in clinical practice for the treatment of epilepsy as well as bipolar and mood disorders. VPA targets histone deacetylases (HDACs), which participate in the removal of acetyl groups from lysine in several proteins, regulating a wide variety of functions within the organism. An imbalance or malfunction of these enzymes is associated with the development and progression of several diseases, such as cancer and neurodegenerative diseases. HDACs are divided into four classes, but VPA only targets Class I (HDAC1-3 and 8) and Class IIa (HDAC4-5, 7 and 9) HDACs; however, structural and energetic information regarding the manner by which VPA inhibits these HDACs is lacking. Here, the structural and energetic features that determine this recognition were studied using molecular docking and molecular dynamics (MD) simulation. It was found that VPA reaches the catalytic site in HDAC1-3 and 7, whereas in HDAC6, VPA only reaches the catalytic tunnel. In HDAC4, VPA was bound adjacent to L1 and L2, a zone that participates in corepressor binding, and in HDAC8, VPA was bound to the hydrophobic active site channel (HASC), in line with previous reports.
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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.