ArticleBioorganic & medicinal chemistry2007
Improved quantitative structure-activity relationship models to predict antioxidant activity of flavonoids in chemical, enzymatic, and cellular systems.
Article in Bioorganic & medicinal chemistry, 2007. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 40 papers.
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Who cites it
40 citing papers in PubMed, 168 citations in OpenAlex.
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- In Vitro Evaluation of the Antioxidant Activity and Chemopreventive Potential in Human Breast Cancer Cell Lines of the Standardized Extract Obtained from the Aerial Parts of Zigzag Clover (Pharmaceuticals (Basel, Switzerland) · 2022Article
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- Spectrum-Effect Relationship Analysis of Bioactive Compounds inFrontiers in pharmacology · 2022Article
- LC-MS Based Analysis and Biological Properties ofAntioxidants (Basel, Switzerland) · 2021Article
- Identification of Interleukin-8-Reducing Lead Compounds Based on SAR Studies on Dihydrochalcone-Related Compounds in Human Gingival Fibroblasts (HGF-1 cells) In Vitro.Molecules (Basel, Switzerland) · 2020Article
- PROOXIDANT ACTIVITIES OF ANTIOXIDANTS AND THEIR IMPACT ON HEALTH.Acta clinica Croatica · 2019Review
- Prostate Cancer Disparity, Chemoprevention, and Treatment by Specific Medicinal Plants.Nutrients · 2019Review
- An Antioxidant Potential, Quantum-Chemical and Molecular Docking Study of the Major Chemical Constituents Present in the Leaves ofPharmaceuticals (Basel, Switzerland) · 2018Article
- Physicochemical Characterization and Antioxidant Activity of Humic Acids Isolated from Peat of Various Origins.Molecules (Basel, Switzerland) · 2018Article
- Evaluation of the free-radical scavenging and antioxidant activities of Chilauni,Future science OA · 2018Article
- Antioxidants from Plants Protect against Skin Photoaging.Oxidative medicine and cellular longevity · 2018Review
- Comparative Evaluation of Oxidative Stress Modulating and DNA Protective Activities of Aqueous and Methanolic Extracts of Acacia catechu.Medicines (Basel, Switzerland) · 2017Article
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Authors and funding
5 authors at 2 institutions in 2 countries.
Funding
Abstract
Quantitative structure-activity relationship (QSAR) models are useful in understanding how chemical structure relates to the biological activity of natural and synthetic chemicals and for design of newer and better therapeutics. In the present study, 46 flavonoids and related polyphenols were evaluated for direct/indirect antioxidant activity in three different assay systems of increasing complexity (chemical, enzymatic, and intact phagocytes). Based on these data, two different QSAR models were developed using (i) physicochemical and structural (PC&S) descriptors to generate multiparameter partial least squares (PLS) regression equations derived from optimized molecular structures of the tested compounds and (ii) a partial 3D comparison of the 46 compounds with local fingerprints obtained from fragments of the molecules by the frontal polygon (FP) method. We obtained much higher QSAR correlation coefficients (r) for flavonoid end-point antioxidant activity in all three assay systems using the FP method (0.966, 0.948, and 0.965 for datasets evaluated in the biochemical, enzymatic, and whole cell assay systems, respectively). Furthermore, high leave-one-out cross-validation coefficients (q2) of 0.907, 0.821, and 0.897 for these datasets, respectively, indicated enhanced predictive ability and robustness of the model. Using the FP method, structural fragments (submolecules) responsible for the end-point antioxidant activity in the three assay systems were also identified. To our knowledge, this is the first QSAR model derived for description of flavonoid direct/indirect antioxidant effects in a cellular system, and this model could form the basis for further drug development of flavonoid-like antioxidant compounds with therapeutic potential.
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