ArticleJournal of molecular modeling2022
The antioxidative potential of procyanidin B1: DFT (density functional theory) and docking approaches.
Article in Journal of molecular modeling, 2022. 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, 13 citations in OpenAlex.
- Procyanidins: Structural Properties, Production Methods, and Modern Applications.Molecules (Basel, Switzerland) · 2026Review
- Upcycled Cocoa Pod Husk: A Sustainable Source of Phenol and Polyphenol Ingredients for Skin Hydration, Whitening, and Anti-Aging.Life (Basel, Switzerland) · 2025Article
- Optimization of the Microwave-Assisted Extraction Conditions for Phenolic Compounds from Date Seeds.Foods (Basel, Switzerland) · 2024Article
- Computational Chemistry Strategies to Investigate the Antioxidant Activity of Flavonoids-An Overview.Molecules (Basel, Switzerland) · 2024Review
- Computational-based investigation of antioxidative potential polyphenolic compounds of Salvia officinalis L.: combined DFT and molecular docking approaches.Journal of molecular modeling · 2024Article
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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
Procyanidin B1 is one of the natural dimeric flavonoids. It has established a great role in antioxidative activity. In the current study, we wish to provide crucial information on its antioxidative action by the DFT computational and docking approaches. From point of thermodynamic view, at the M062X/6-311G(d,p) level, the HAT (hydrogen atom transfer) and SPL-ET (sequential proton loss-electron transfer) are principal antioxidative routes of this compound in gas and methanol, respectively. OH groups of two phenyl rings of this molecule are likely to be the best antiradical sites. In the kinetics of the interactions with HOO
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