NDLI: Quantum chemical QSAR study of flavones and their radical-scavenging activity

Content Provider	Springer Nature Link
Author	Pasha, F. A. Cho, Seung Joo Beg, Yakub Tripathi, Y. B.
Copyright Year	2008
Abstract	Flavonoid antioxidants act as scavengers of free radicals by rapid donation of a hydrogen atom. This quantitative structure–activity relationship (QSAR) study of flavones was carried by using selected quantum chemical descriptors. PM3 calculations performed by MOPAC 2000 associated with Cache pro. Molecular weight, dielectric energy (kcal/mole), total energy (Hartree), heat of formation (kcal/mole), highest unoccupied molecular orbital (HOMO) energy (eV), lowest unoccupied molecular orbital (LUMO) energy (eV), log P, molar refractivity (MR), hardness (η), softness (S), chemical potential (μ), electrophilicity index (ω), etc. were tested as descriptors, and various QSAR models were constructed. The best-fit model ( $$ r^{{\text{2}}}_{{{\text{CV}}}} = 0.92,r^{2} = 0.96 $$ ) involved heat of formation, log P, MR, and molecular weight. The overall study indicates that steric bulk and solvation are mainly responsible for the radical scavenging activity of flavones.
Starting Page	408
Ending Page	417
Page Count	10
File Format	PDF
ISSN	10542523
Journal	Medicinal Chemistry Research
Volume Number	16
Issue Number	7
e-ISSN	15548120
Language	English
Publisher	SP Birkhäuser Verlag Boston
Publisher Date	2008-01-24
Publisher Place	Boston
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	PM3 Flavones Antioxidant QSAR Scavenging capacity Cell Biology Biochemistry Pharmacology/Toxicology
Content Type	Text
Resource Type	Article
Subject	Organic Chemistry Pharmacology, Toxicology and Pharmaceutics

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