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BioAssay: AID 293298

Antioxidant activity assessed as inhibition of superoxide production by xanthine/xanthine oxidase method

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 more ..
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 Tested Compounds
 Tested Compounds
All(41)
 
 
Active(19)
 
 
Inactive(22)
 
 
 Tested Substances
 Tested Substances
All(41)
 
 
Active(19)
 
 
Inactive(22)
 
 
 Related BioAssays
 Related BioAssays
AID: 293298
Data Source: ChEMBL (441324)
BioAssay Type: Confirmatory, Concentration-Response Relationship Observed
Depositor Category: Literature, Extracted
BioAssay Version:
Deposit Date: 2010-05-25
Modify Date: 2014-05-23

Data Table ( Complete ):           View Active Data    View All Data
BioActive Compounds: 19
Description:
Title: Improved quantitative structure-activity relationship models to predict antioxidant activity of flavonoids in chemical, enzymatic, and cellular systems.

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.
(PMID: 17166721)
Comment
Compounds with activity <= 50uM or explicitly reported as active by ChEMBL are flagged as active in this PubChem assay presentation.
Putative Target:
ChEMBL Target ID: 22226
Target Type: UNCHECKED
Pref Name: Unchecked
Confidence: Default value - Target unknown or has yet to be assigned
Relationship Type: Default value - Target has yet to be curated
Categorized Comment - additional comments and annotations
From ChEMBL:
Assay Type: Functional
Assay Data Source: Scientific Literature
Result Definitions
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TIDNameDescriptionHistogramTypeUnit
OutcomeThe BioAssay activity outcomeOutcome
1IC50*IC50 PubChem standard valueFloatμM
2Activity activity commentActivity activity commentString
3Activity standard flagActivity standard flagInteger
4Activity qualifierActivity qualifierString
5Activity published valueActivity published valueFloat
6Activity standard valueActivity standard valueFloat
7Activity data validityActivity data validityString
8IC25 activity commentIC25 activity commentString
9IC25 standard flagIC25 standard flagInteger
10IC25 qualifierIC25 qualifierString
11IC25 published valueIC25 published valueFloatμM
12IC25 standard valueIC25 standard valueFloatnM
13IC25 data validityIC25 data validityString
14IC50 activity commentIC50 activity commentString
15IC50 standard flagIC50 standard flagInteger
16IC50 qualifierIC50 qualifierString
17IC50 published valueIC50 published valueFloat
18IC50 standard valueIC50 standard valueFloatnM
19IC50 data validityIC50 data validityString

* Activity Concentration.

Data Table (Concise)
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