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BioAssay: AID 293299

Antioxidant activity in BALB/c mouse BM cells assessed as inhibition of ROS production

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(42)
 
 
Active(22)
 
 
Unspecified(20)
 
 
 Tested Substances
 Tested Substances
All(42)
 
 
Active(22)
 
 
Unspecified(20)
 
 
 Related BioAssays
 Related BioAssays
AID: 293299
Data Source: ChEMBL (441325)
Depositor Category: Literature, Extracted
BioAssay Version:
Deposit Date: 2010-05-25
Modify Date: 2014-05-23

Data Table ( Complete ):           Active    All
BioActive Compounds: 22
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
Assay Type: Functional

Assay Data Source: Scientific Literature

BAO: Assay Format: cell-based format

Result Definitions
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TIDNameDescriptionHistogramTypeUnit
OutcomeThe BioAssay activity outcomeOutcome
1IC25 activity commentIC25 activity commentString
2IC25 standard flagIC25 standard flagInteger
3IC25 qualifierIC25 qualifierString
4IC25 published valueIC25 published valueFloatnM
5IC25 standard valueIC25 standard valueFloatnM
6IC25 activity commentIC25 activity commentString
7IC25 standard flagIC25 standard flagInteger
8IC25 qualifierIC25 qualifierString
9IC25 published valueIC25 published valueFloatμM
10IC25 standard valueIC25 standard valueFloatnM
11IC25 activity commentIC25 activity commentString
12IC25 standard flagIC25 standard flagInteger
13IC25 qualifierIC25 qualifierString
14IC25 published valueIC25 published valueFloatμM
15IC25 standard valueIC25 standard valueFloatμM
16pIC25 activity commentpIC25 activity commentString
17pIC25 standard flagpIC25 standard flagInteger
18pIC25 qualifierpIC25 qualifierString
19pIC25 published valuepIC25 published valueFloat
20pIC25 standard valuepIC25 standard valueFloat

Data Table (Concise)
PageFrom: