Structure affinity relationship and docking studies of flavonoids as substrates of multidrug-resistant associated protein 2 (MRP2) in MDCK/MRP2 cells

Fang, Yajing; Cao, Weiwei; Liang, Fuqiang; Xia, Mengmeng; Pan, Siyi; Xu, Xiaoyun

doi:10.1016/j.foodchem.2019.03.111

Cited by 35 publications

(17 citation statements)

References 37 publications

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“…The capacity of flavonoids depends on their substituent groups, the number of hydroxyl groups, other substitutions, and conjugations. In addition, quercetin, kaempferol, rutin, hesperidin, naringin, genistein, phloretin, isoquercitrin, taxifolin, epicatechin, cyanidin chloride, and their derivatives were widely distributed in apples, blueberries, cherries, grapes, tea, citrus, peppers, red wine, chocolate, etc., which has extensive biological activity [ 9 – 11 ]. However, to our knowledge, systematic studies on differences in the antioxidant ability of various flavonoids and the structure-activity relationships are still scarce.…”

Section: Introductionmentioning

confidence: 99%

Identification of Six Flavonoids as Novel Cellular Antioxidants and Their Structure-Activity Relationship

Zhang

Yang

Liu

et al. 2020

Oxidative Medicine and Cellular Longevity

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This study is aimed at determining the relationship of flavonoid structures to their chemical and intracellular antioxidant activities. The antioxidant activities of 60 flavonoids were investigated by three different antioxidant assays, including 2,2-diphenyl-1-picrylhydrazyl (DPPH) radical scavenging activity, oxygen radical absorption capacity (ORAC), and cellular antioxidant activity (CAA) assays. The result showed 6 flavonoids as good cellular antioxidants evaluated for the first time. The cellular antioxidant activities of compounds 7-methoxy-quercetin, 3-O-methylquercetin, 8-hydroxy-kaempferol, quercetin-3-O-α-arabinofuranose, kaempferol-7-O-glucopyranoside, and luteolin6-C-glucoside were linked with the upregulation of antioxidant enzyme activities (superoxide dismutase, catalase, and glutathione peroxidase). A structure-activity relationship suggested that 2,3-double bond, 4-keto groups, 3′,4′-catechol structure, and 3-hydroxyl in the flavonoid skeleton played important roles in the antioxidant behavior. Furthermore, the cell proliferative assay revealed a low cytotoxicity for 3-O-methylquercetin. The present results provide valuable information for the dietary application of flavonoids with different structures for high antioxidant.

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Section: Introductionmentioning

confidence: 99%

Identification of Six Flavonoids as Novel Cellular Antioxidants and Their Structure-Activity Relationship

Zhang

Yang

Liu

et al. 2020

Oxidative Medicine and Cellular Longevity

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“…The majority (89%) of target protein structures were obtained from the RCSB Protein Data Bank (PDB) [ 51 , 52 , 53 ]. In cases when the compounds of interest were not contained in the database (11%), homology modeling was used to construct the necessary structure [ 45 , 54 , 55 , 56 ].…”

Section: Resultsmentioning

confidence: 99%

Insights into the Pharmacological Effects of Flavonoids: The Systematic Review of Computer Modeling

Taldaev

Terekhov

Nikitin

et al. 2022

IJMS

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Computer modeling is a method that is widely used in scientific investigations to predict the biological activity, toxicity, pharmacokinetics, and synthesis strategy of compounds based on the structure of the molecule. This work is a systematic review of articles performed in accordance with the recommendations of PRISMA and contains information on computer modeling of the interaction of classical flavonoids with different biological targets. The review of used computational approaches is presented. Furthermore, the affinities of flavonoids to different targets that are associated with the infection, cardiovascular, and oncological diseases are discussed. Additionally, the methodology of bias risks in molecular docking research based on principles of evidentiary medicine was suggested and discussed. Based on this data, the most active groups of flavonoids and lead compounds for different targets were determined. It was concluded that flavonoids are a promising object for drug development and further research of pharmacology by in vitro, ex vivo, and in vivo models is required.

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“…This study allowed to separate the flavonoids two in groups: flavonoids that seem to interact with the transporter and those that seem to not interact with the transporter. Further studies will be necessary but this analysis brings greater insight on the chemical-structural profiles responsible for the differences in the flavonoids bioavailability [ 87 ].…”

Section: Methodsmentioning

confidence: 99%

Computational strategies for the discovery of biological functions of health foods, nutraceuticals and cosmeceuticals: a review

Carpio¹,

Sanz

Gozalbes³

et al. 2021

Mol Divers

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Graphical Abstract Scientific and consumer interest in healthy foods (also known as functional foods), nutraceuticals and cosmeceuticals has increased in the recent years, leading to an increased presence of these products in the market. However, the regulations across different countries that define the type of claims that may be made, and the degree of evidence required to support these claims, are rather inconsistent. Moreover, there is also controversy on the effectiveness and biological mode of action of many of these products, which should undergo an exhaustive approval process to guarantee the consumer rights. Computational approaches constitute invaluable tools to facilitate the discovery of bioactive molecules and provide biological plausibility on the mode of action of these products. Indeed, methodologies like QSAR, docking or molecular dynamics have been used in drug discovery protocols for decades and can now aid in the discovery of bioactive food components. Thanks to these approaches, it is possible to search for new functions in food constituents, which may be part of our daily diet, and help to prevent disorders like diabetes, hypercholesterolemia or obesity. In the present manuscript, computational studies applied to this field are reviewed to illustrate the potential of these approaches to guide the first screening steps and the mechanistic studies of nutraceutical, cosmeceutical and functional foods.

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Structure affinity relationship and docking studies of flavonoids as substrates of multidrug-resistant associated protein 2 (MRP2) in MDCK/MRP2 cells

Cited by 35 publications

References 37 publications

Identification of Six Flavonoids as Novel Cellular Antioxidants and Their Structure-Activity Relationship

Identification of Six Flavonoids as Novel Cellular Antioxidants and Their Structure-Activity Relationship

Insights into the Pharmacological Effects of Flavonoids: The Systematic Review of Computer Modeling

Computational strategies for the discovery of biological functions of health foods, nutraceuticals and cosmeceuticals: a review

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