Pasha, F. A. Cho, Seung Joo Beg, Yakub Tripathi, Y. B. 2024-01-21T00:04:34Z 2024-01-21T00:04:34Z 2021-09-02 2007-12 1054-2523 https://pubs.kist.re.kr/handle/201004/133955 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 (eta), softness (S), chemical potential (mu), electrophilicity index (omega), etc. were tested as descriptors, and various QSAR models were constructed. The best-fit model (r(CV)(2) = 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. English BIRKHAUSER BOSTON INC ATOMIC PHYSICOCHEMICAL PARAMETERS DIRECTED QUANTITATIVE STRUCTURE DENSITY-FUNCTIONAL THEORY ANTIOXIDANT ACTIVITY ELECTRONEGATIVITY TESTOSTERONE DESCRIPTORS DERIVATIVES MOLECULES INDEX Quantum chemical QSAR study of flavones and their radical-scavenging activity Article 10.1007/s00044-007-9060-5 1 MEDICINAL CHEMISTRY RESEARCH, v.16, no.7-9, pp.408 - 417 MEDICINAL CHEMISTRY RESEARCH 16 7-9 408 417 scie scopus 000254404800009 2-s2.0-51349088522 Chemistry, Medicinal Pharmacology & Pharmacy Article ATOMIC PHYSICOCHEMICAL PARAMETERS DIRECTED QUANTITATIVE STRUCTURE DENSITY-FUNCTIONAL THEORY ANTIOXIDANT ACTIVITY ELECTRONEGATIVITY TESTOSTERONE DESCRIPTORS DERIVATIVES MOLECULES INDEX PM3 flavones antioxidant QSAR scavenging capacity