ArticleStructural chemistry2022
Structure-antioxidant activity relationships of dendrocandin analogues determined using density functional theory.
Article in Structural chemistry, 2022. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 4 papers.
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Who cites it
4 citing papers in PubMed.
- Mechanistic Evaluation of Radical Scavenging Pathways in Ginger Phenolics: A DFT Study of 6-Gingerol, 6-Shogaol, and 6-Paradol.International journal of molecular sciences · 2025Article
- Application of Hansen Solubility Parameters in the Aqueous-Ethanol Extraction of Genistein-7-O-[α-rhamnopyranosyl-(1→6)]-β-glucopyranoside fromInternational journal of molecular sciences · 2025Article
- Computational-based investigation of antioxidative potential polyphenolic compounds of Salvia officinalis L.: combined DFT and molecular docking approaches.Journal of molecular modeling · 2024Article
- Antioxidant Activity Evaluation and Assessment of the Binding Affinity to HSA of a New Catechol Hydrazinyl-Thiazole Derivative.Antioxidants (Basel, Switzerland) · 2022Article
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Authors and funding
8 authors.
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Abstract
Quantum-chemical calculations based on the density functional theory (DFT) at the B3LYP/6-311 + + G(2d,2p)//B3LYP/6-31G(d,p) level were employed to study the relationship between the antioxidant properties and chemical structures of six dendrocandin (DDCD) analogues in the gas phase and two solvents (methanol and water). The hydrogen atom transfer (HAT), electron-transfer-proton-transfer (ET-PT), and sequential proton-loss-electron-transfer (SPLET) mechanisms are explored. The highest occupied molecular orbital (HOMO), lowest unoccupied molecular orbital (LUMO), reactivity indices ( Supplementary Information: The online version contains supplementary material available at 10.1007/s11224-022-01895-2.
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