ArticleHeliyon2019
A computational exploration into the structure, antioxidant capacity, toxicity and drug-like activity of the anthocyanidin "Petunidin".
Article in Heliyon, 2019. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 15 papers.
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Who cites it
15 citing papers in PubMed, 40 citations in OpenAlex.
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- Triple-Loaded Nanoemulsions Incorporating Coffee Extract for the Photoprotection of Curcumin and Capsaicin: Experimental and Computational Evaluation.Pharmaceutics · 2025Article
- Identification and Quantification of Anthocyanins in Various Organs of Potato Varieties (Plants (Basel, Switzerland) · 2025Article
- Sustainable Extraction of Fresh Banana Inflorescence by ASE: Optimization and Characterization of Anthocyanin Rich Extracts by LC-UV-MS/MS.Foods (Basel, Switzerland) · 2025Article
- Density Functional Theory, Molecular Docking Study, andBiochemistry research international · 2025Article
- Petunidin alleviates diabetic nephropathy injury via the inhibition of oxidative stress and ferroptosis through the Keap1/mitoNQO1 pathway.Frontiers in cell and developmental biology · 2025Article
- Anti-Inflammatory and Anticancer Effects of Anthocyanins in In Vitro and In Vivo Studies.Antioxidants (Basel, Switzerland) · 2024Review
- Computational Chemistry Strategies to Investigate the Antioxidant Activity of Flavonoids-An Overview.Molecules (Basel, Switzerland) · 2024Review
- Scaffold transforming and in-silico design of potential androgen receptor antagonists in prostate cancer therapy.In silico pharmacology · 2024Article
- Flavonoids: Overview of Biosynthesis, Biological Activity, and Current Extraction Techniques.Plants (Basel, Switzerland) · 2023Review
- Antioxidant Potential of Santowhite as Synthetic and Ascorbic Acid as Natural Polymer Additives.Polymers · 2022Article
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- SelectiveToxicology reports · 2021Article
- Potential antioxidant and antiradical agents fromJournal of advanced pharmaceutical technology & researchArticle
- Phytochemicals That Interfere With Drug Metabolism and Transport, Modifying Plasma Concentration in Humans and Animals.Dose-response : a publication of International Hormesis SocietyReview
Corrections and comments
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Authors and funding
3 authors at 1 institution in 1 country.
Funding
No grant is acknowledged in the PubMed record.
Abstract
A computational investigation on the structure and antioxidant property of a natural food colorant Petunidin (PT) was performed under DFT/B3LYP/6-31+ G (d, p). PT has a drug score of +0.804 which indicates its drug-like nature. The antioxidant property of PT was well explained by HAT mechanism and it has been found that the electron releasing substituents decreases the BDE value. PT has lowest BDE value at C3 position and is confirmed by the lowest pKa value, high atomic charge and lowest bond order. PT easily donates the hydrogen atom and exists in the deprotonated form in blood as the pKa value at C3 is less than the pH value of blood. PT shows no violation to Lipinski's rule of 5 indicating its nature as an orally admissible drug. More over PT has considerable bioactivity against nuclear receptor ligand while it shows only moderate activity towards GPCR and ion channel modulator. Also it shows moderate activity as an enzyme inhibitor and protease inhibitor but shows considerable activity as a kinase inhibitor. PT is non toxic in nature and all these factors favor its use as a potential antioxidant and a drug.
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Registered trials
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