Title |
Probing into the Molecular Requirements for Antioxidant Activity in Plant Phenolic Compounds Utilizing a Combined Strategy of PCA and ANN.
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Published in |
Combinatorial Chemistry & High Throughput Screening, January 2017
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DOI | 10.2174/1386207320666170102123146 |
Pubmed ID | |
Authors |
Snezana Agatonovic-Kustrin, David W Morton, Petar Ristivojevic |
Abstract |
This study investigates molecular structural requirements that are responsible for the antioxidant activity in phenolic compounds. Antioxidant activity was determined with a 2,2-diphenyl-1-picrylhydrazyl (DPPH) free radical assay. Principal component analysis (PCA) was used to classify phenolic antioxidants according to the key molecular features that contribute to their antioxidant activity. Artificial neutral networks (ANNs) was used to develop a predictive QSAR model. Both models agreed that structural characteristics of phenolic compounds responsible for the antioxidant activity include: (1) number and position of alcohol groups on the aromatic ring; (2) molecular size; (3) flexibility/bulkiness; and (4) water solubility. PCA has classified data into phenolic acids and flavonoids, suggesting two distinct mechanisms of action. ANN has confirmed different mechanisms of action for flavonoids and polyphenolic acids, i.e. breaking of free radical chain reactions by donation of a hydrogen atom to neutralise a free radical and the chelating ability of polyphenolic acids. |
Mendeley readers
Geographical breakdown
Country | Count | As % |
---|---|---|
Unknown | 12 | 100% |
Demographic breakdown
Readers by professional status | Count | As % |
---|---|---|
Other | 1 | 8% |
Student > Bachelor | 1 | 8% |
Professor | 1 | 8% |
Student > Ph. D. Student | 1 | 8% |
Researcher | 1 | 8% |
Other | 1 | 8% |
Unknown | 6 | 50% |
Readers by discipline | Count | As % |
---|---|---|
Chemistry | 2 | 17% |
Computer Science | 1 | 8% |
Chemical Engineering | 1 | 8% |
Unknown | 8 | 67% |