ArticleMaterials (Basel, Switzerland)2022
Computational Analysis on Antioxidant Activity of Four Characteristic Structural Units from Persimmon Tannin.
Article in Materials (Basel, Switzerland), 2022. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 6 papers.
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Who cites it
6 citing papers in PubMed, 11 citations in OpenAlex.
- Natural compounds from Fernandoa adenophylla (Wall. ex G.Don) Steenis as beta-secretase 1 and monoamine oxidase-b inhibitors: in vitro and computational evidence.Journal of computer-aided molecular design · 2026Article
- Tannins as Therapeutic Agents for Ulcerative Colitis: Mechanisms and Prospects in Regulating Gut Inflammatory-Oxidative Homeostasis.Molecules (Basel, Switzerland) · 2026Review
- Alterations in Functional Constituents and Bioactivities of Tartary Buckwheat via Solid-State Fermentation with Three Edible-Medicinal Fungi: A Metabolomics-Based Analysis.Foods (Basel, Switzerland) · 2025Article
- Screening of maillard reaction substrates from roasted flaxseed and comparative analysis of the antioxidant potential of their products.Food chemistry: X · 2025Article
- Conductive MeCbl/PEDOT:PSS/HA hydrogels with electrical stimulation for enhanced peripheral nerve regeneration.Materials today. Bio · 2025Article
- Investigation of Antioxidant Mechanisms of Novel Peptides Derived from Asian Swamp Eel Hydrolysate in Chemical Systems and AAPH-Induced Human Erythrocytes.Antioxidants (Basel, Switzerland) · 2024Article
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Authors and funding
10 authors at 3 institutions in 1 country.
Funding
Abstract
Antioxidants are molecules that can prevent the harmful effects of oxygen, help capture and neutralize free radicals, and thus eliminate the damage of free radicals to the human body. Persimmon tannin (PT) has excellent antioxidant activity, which is closely related to its molecular structure. We report here a comparative study of four characteristic structural units from PT (epicatechin gallate (ECG), epigallocatechin gallate (EGCG), A-type linked ECG dimer (A-ECG dimer), A-type linked EGCG dimer (A-EGCG dimer)) to explore the structure-activity relationship by using the density functional theory. Based on the antioxidation mechanism of hydrogen atom transfer, the most favorable active site for each molecule exerts antioxidant activity is determined. The structural parameters, molecular electrostatic potential, and frontier molecular orbital indicate that the key active sites are located on the phenolic hydroxyl group of the B ring for ECG and EGCG monomers, and the key active sites of the two dimers are located on the phenolic hydroxyl groups of the A and D' rings. The natural bond orbital and bond dissociation energy of the phenolic hydroxyl hydrogen atom show that the C
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