Three-Dimensional Quantitative Structure and Activity Relationship of Flavones on Their Hypochlorite Scavenging Capacity.

Flavones Flavonoids / chemistry Hypochlorous Acid Models, Molecular Quantitative Structure-Activity Relationship
3D-QSAR CoMFA electrostatic potential flavonoids orbital weighted dual descriptor

Journal

Journal of agricultural and food chemistry
ISSN: 1520-5118
Titre abrégé: J Agric Food Chem
Pays: United States
ID NLM: 0374755

Informations de publication

Date de publication:
20 Jul 2022
Historique:
pubmed: 12 7 2022
medline: 22 7 2022
entrez: 11 7 2022
Statut: ppublish

Résumé

Flavonoids, a class of polyphenolic substances widely present in the plant realm, are considered as ideal hypochlorite scavengers. However, to our knowledge, little study has focused on the structure-activity relationship between flavonoids and hypochlorite scavenging capacity. Herein, we report for the first time the three-dimensional quantitative structure and activity relationship (3D-QSAR) combined with comparative molecular field analysis (CoMFA) and comparative molecular similarity indices analysis (CoMSIA). Four models derived from CoMFA and CoMSIA with different combinations of descriptors were built and compared; the CoMFA model, which included both steric and electrostatic fields, showed great potential (

Identifiants

DOI: 10.1021/acs.jafc.2c03860 PMID: 35815596
pubmed: 35815596
doi: 10.1021/acs.jafc.2c03860
doi:

Substances chimiques

Flavones 0
Flavonoids 0
Hypochlorous Acid 712K4CDC10

Types de publication

Journal Article

Langues

eng

Sous-ensembles de citation

IM

Pagination

8799-8807

Auteurs

Xin Yang (X)

Department of Food Science and Technology, National University of Singapore, 2 Science Drive 2, Singapore 117542, Republic of Singapore.
ORCID: 0000-0003-1304-7492

Tian Wang (T)

Department of Chemistry, National University of Singapore, 3 Science Drive 3, 117543, Singapore.

Petar Žuvela (P)

Department of Chemistry, National University of Singapore, 3 Science Drive 3, 117543, Singapore.
ORCID: 0000-0001-6481-2241

Mingtai Sun (M)

School of Environmental Science and Engineering, Guangdong University of Petrochemical Technology, Maoming, Guangdong 525000, People's Republic of China.
ORCID: 0000-0003-2424-2285

Chunyuhang Xu (C)

Department of Food Science and Technology, National University of Singapore, 2 Science Drive 2, Singapore 117542, Republic of Singapore.

Hongling Zheng (H)

Department of Food Science and Technology, National University of Singapore, 2 Science Drive 2, Singapore 117542, Republic of Singapore.

Xiang Wang (X)

Department of Food Science and Technology, National University of Singapore, 2 Science Drive 2, Singapore 117542, Republic of Singapore.
ORCID: 0000-0002-1542-2324

Linzhi Jing (L)

National University of Singapore (Suzhou) Research Institute, 377 Linquan Street, Suzhou, Jiangsu 215123, People's Republic of China.
ORCID: 0000-0002-4352-1645

Ke Du (K)

Department of Food Science and Technology, National University of Singapore, 2 Science Drive 2, Singapore 117542, Republic of Singapore.
ORCID: 0000-0001-5271-3465

Suhua Wang (S)

School of Environmental Science and Engineering, Guangdong University of Petrochemical Technology, Maoming, Guangdong 525000, People's Republic of China.
ORCID: 0000-0001-8257-4937

Ming Wah Wong (MW)

Department of Chemistry, National University of Singapore, 3 Science Drive 3, 117543, Singapore.
ORCID: 0000-0003-2162-1220

Dejian Huang (D)

Department of Food Science and Technology, National University of Singapore, 2 Science Drive 2, Singapore 117542, Republic of Singapore.
National University of Singapore (Suzhou) Research Institute, 377 Linquan Street, Suzhou, Jiangsu 215123, People's Republic of China.
ORCID: 0000-0002-2305-3960

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Classifications MeSH

questionsmedicales.fr › Composés hétérocycliques › Composés hétérocycliques à cycles fusionnés › Composés hétérobicycliques › Benzopyranes › 4H-1-Benzopyran-4-ones › Flavonoïdes › Flavones › Three-Dimensional Quantitative Structure and...
questionsmedicales.fr › Composés hétérocycliques › Composés hétérocycliques à cycles fusionnés › Composés hétérobicycliques › Benzopyranes › 4H-1-Benzopyran-4-ones › Flavonoïdes › Three-Dimensional Quantitative Structure and...
questionsmedicales.fr › Produits chimiques inorganiques › Composés de l'oxygène › Oxydes › Acide hypochloreux › Three-Dimensional Quantitative Structure and...
questionsmedicales.fr › Techniques d'investigation › Modèles théoriques › Modèles moléculaires › Three-Dimensional Quantitative Structure and...
questionsmedicales.fr › Phénomènes physiologiques › Phénomènes pharmacologiques et toxicologiques › Phénomènes pharmacologiques › Relation structure-activité › Relation quantitative structure-activité › Three-Dimensional Quantitative Structure and...