ArticleCurrent computer-aided drug design2020
Effects of Hydroxyl Group on the Interaction of Carboxylated Flavonoid Derivatives with S. Cerevisiae α-Glucosidase.
Article in Current computer-aided drug design, 2020. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 5 papers.
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Who cites it
5 citing papers in PubMed, 20 citations in OpenAlex.
- Fluorene derivatives as potent antifungal and antibiofilm agents against fluconazole-resistantBiofilm · 2025Article
- Why Do Dietary Flavonoids Have a Promising Effect as Enhancers of Anthracyclines? Hydroxyl Substituents, Bioavailability and Biological Activity.International journal of molecular sciences · 2022Review
- A review of alpha-glucosidase inhibitors from plants as potential candidates for the treatment of type-2 diabetes.Phytochemistry reviews : proceedings of the Phytochemical Society of Europe · 2022Review
- Synthesis of activity evaluation of flavonoid derivatives as ɑ-glucosidase inhibitors.Frontiers in chemistry · 2022Article
- Alpha-Glucosidase Inhibitory Assay-Screened Isolation and Molecular Docking Model fromMolecules (Basel, Switzerland) · 2021Article
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Authors and funding
4 authors at 2 institutions in 1 country.
Funding
No grant is acknowledged in the PubMed record.
Abstract
introductionCarboxyalkyl flavonoids derivatives are considered as effective inhibitors in reducing post-prandial hyperglycaemia.
methodsCombined with Density Functional Theory (DFT) and the theory of Atoms in Molecules (AIM), molecular docking and charge density analysis are carried out to understand the molecular flexibility, charge density distribution and the electrostatic properties of these carboxyalkyl derivatives.
resultsResults show that the electron density of the chemical bond C14-O17 on B ring of molecule II increases while O17-H18 decreases at the active site, suggesting the existence of weak noncovalent interactions, most prominent of which are H-bonding and electrostatic interaction. When hydroxyl groups are introduced, the highest positive electrostatic potentials are distributed near the B ring hydroxyl hydrogen atom and the carboxyl hydrogen atom on the A ring. It was reported that quercetin has a considerably inhibitory activity to S. cerevisiae α-glucosidase, from the binding affinities, it is suggested that the position and number of hydroxyl groups on the B and C rings are also pivotal to the hypoglycemic activity when the long carboxyalkyl group is introduced into the A ring.
conclusionIt is concluded that the presence of three well-defined zones in the structure, both hydrophobicity alkyl, hydrophilicity carboxyl and hydroxyl groups are necessary.
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