ArticleJournal of molecular modeling2020
In silico screening of GABA aminotransferase inhibitors from the constituents of Valeriana officinalis by molecular docking and molecular dynamics simulation study.
Article in Journal of molecular modeling, 2020. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 13 papers.
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Who cites it
13 citing papers in PubMed, 24 citations in OpenAlex.
- Molecular Basis of GABA Aminotransferase Inhibition in Epilepsy: Structure, Mechanisms, and Drug Development.Current issues in molecular biology · 2025Review
- Article
- Drug Repurposing for AML: Structure-Based Virtual Screening and Molecular Simulations of FDA-Approved Compounds with Polypharmacological Potential.Biomedicines · 2025Article
- Cheminformatics-aided discovery of potential allosteric site modulators of ubiquitin-specific protease 7.Scientific reports · 2024Article
- In silico investigation of potential phytoconstituents against ligand- and voltage-gated ion channels as antiepileptic agents.3 Biotech · 2024Article
- Virtual Screening of Flavonoids againstCurrent computer-aided drug design · 2024Article
- GABA-transaminase: A Key Player and Potential Therapeutic Target for Neurological Disorders.Central nervous system agents in medicinal chemistry · 2024Review
- Computational Exploration of Licorice for Lead Compounds againstMolecules (Basel, Switzerland) · 2023Article
- Exploration of Flavonoids as Lead Compounds against Ewing Sarcoma through Molecular Docking, Pharmacogenomics Analysis, and Molecular Dynamics Simulations.Molecules (Basel, Switzerland) · 2023Article
- Unleashing Nature's potential: a computational approach to discovering novel VEGFR-2 inhibitors from African natural compound using virtual screening, ADMET analysis, molecular dynamics, and MMPBSA calculations.Frontiers in molecular biosciences · 2023Article
- Phenolics as GABAMolecules (Basel, Switzerland) · 2022Review
- Herbal Products Used in Menopause and for Gynecological Disorders.Molecules (Basel, Switzerland) · 2021Review
- Plant Species of Sub-Family Valerianaceae-A Review on Its Effect on the Central Nervous System.Plants (Basel, Switzerland) · 2021Review
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Authors and funding
5 authors at 2 institutions in 1 country.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Modulation of γ-aminobutyric acid (GABA) levels has been required in various disorders. GABA itself cannot be directly introduced into central nervous system (CNS) because of the blood brain barrier; inhibition of GABA aminotransferase (GABA-AT), which degrades GABA in CNS, has been the target for the modulation of GABA levels in CNS. Given that root extract of valerian (Valeriana officinalis) has been used for millennia as anti-anxiolytic and sedative, in silico approach was carried out to investigate valerian compounds exhibiting GABA-AT inhibiting activity. The 3D structure of human GABA-AT was created from pig crystal structure via homology modeling. Inhibition of GABA-AT by 18 valerian compounds was analyzed using molecular docking and molecular dynamics simulations and compared with known GABA-AT inhibitors such as vigabatrin and valproic acid. Isovaleric acid and didrovaltrate exhibited GABA-AT inhibiting activity in computational analysis, albeit less potent compared with vigabatrin. However, multiple compounds with low activity may have additive effects when the total extract of valeriana root was used in traditional usage. In addition, isovaleric acid shares similar backbone structure to GABA, suggesting that isovaleric acid might be a valuable starting structure for the development of more efficient GABA-AT inhibitors for disorders related with low level of GABA in the CNS.
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