{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,2,19]],"date-time":"2026-02-19T14:46:17Z","timestamp":1771512377614,"version":"3.50.1"},"reference-count":62,"publisher":"Springer Science and Business Media LLC","issue":"5","license":[{"start":{"date-parts":[[2009,9,25]],"date-time":"2009-09-25T00:00:00Z","timestamp":1253836800000},"content-version":"tdm","delay-in-days":0,"URL":"http:\/\/www.springer.com\/tdm"}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J Mol Model"],"published-print":{"date-parts":[[2010,5]]},"DOI":"10.1007\/s00894-009-0583-1","type":"journal-article","created":{"date-parts":[[2009,9,24]],"date-time":"2009-09-24T19:40:41Z","timestamp":1253821241000},"page":"863-876","source":"Crossref","is-referenced-by-count":49,"title":["Antioxidant mechanisms of Quercetin and Myricetin in the gas phase and in solution \u2013 a comparison and validation of semi-empirical methods"],"prefix":"10.1007","volume":"16","author":[{"given":"Gon\u00e7alo C.","family":"Justino","sequence":"first","affiliation":[]},{"given":"Abel J. S. C.","family":"Vieira","sequence":"additional","affiliation":[]}],"member":"297","published-online":{"date-parts":[[2009,9,25]]},"reference":[{"key":"583_CR1","doi-asserted-by":"crossref","first-page":"727","DOI":"10.1093\/ajcn\/79.5.727","volume":"79","author":"C Manach","year":"2004","unstructured":"Manach C, Scalbert A, Morand C, R\u00e9m\u00e9sy C, Jim\u00e9nez L (2004) Polyphenols: food sources and bioavailability. Am J Clin Nutr 79:727\u2013747","journal-title":"Am J Clin Nutr"},{"key":"583_CR2","doi-asserted-by":"crossref","first-page":"157","DOI":"10.1016\/S0163-7258(01)00137-1","volume":"90","author":"DF Birt","year":"2001","unstructured":"Birt DF, Hendrich S, Wang W (2001) Dietary agents in cancer prevention: flavonoids and isoflavonoids. Pharmacol Ther 90:157\u2013177. doi: 10.1016\/S0163-7258(01)00137-1","journal-title":"Pharmacol Ther"},{"key":"583_CR3","doi-asserted-by":"crossref","first-page":"57","DOI":"10.1111\/j.1749-6632.2002.tb02905.x","volume":"957","author":"W Bors","year":"2002","unstructured":"Bors W, Michel C (2002) Chemistry of the antioxidant effect of polyphenols. Ann N Y Acad Sci 957:57\u201369. doi: 10.1111\/j.1749-6632.2002.tb02905.x","journal-title":"Ann N Y Acad Sci"},{"issue":"1 Suppl","key":"583_CR4","doi-asserted-by":"crossref","first-page":"268S","DOI":"10.1093\/ajcn\/81.1.268S","volume":"81","author":"B Halliwell","year":"2005","unstructured":"Halliwell B, Rafter J, Jenner A (2005) Health promotion by flavonoids, tocopherols, tocotrienols, and other phenols: direct or indirect effects? Antioxidant or not? Am J Clin Nutr 81(1 Suppl):268S\u2013276S","journal-title":"Am J Clin Nutr"},{"issue":"1 Suppl","key":"583_CR5","doi-asserted-by":"crossref","first-page":"243S","DOI":"10.1093\/ajcn\/81.1.243S","volume":"81","author":"G Williamson","year":"2005","unstructured":"Williamson G, Manach C (2005) Bioavailability and bioefficacy of polyphenols in humans. II. Review of 93 intervention studies. Am J Clin Nutr 81(1 Suppl):243S\u2013255S","journal-title":"Am J Clin Nutr"},{"key":"583_CR6","doi-asserted-by":"crossref","first-page":"1586","DOI":"10.2174\/092986708784911579","volume":"15","author":"A Gomes","year":"2008","unstructured":"Gomes A, Fernandes E, Lima JL, Mira L, Corvo ML (2008) Molecular mechanisms of anti-inflammatory activity mediated by flavonoids. Curr Med Chem 15:1586\u20131605","journal-title":"Curr Med Chem"},{"key":"583_CR7","doi-asserted-by":"crossref","first-page":"116","DOI":"10.1002\/mnfr.200600173","volume":"51","author":"M Friedman","year":"2007","unstructured":"Friedman M (2007) Overview of antibacterial, antitoxin, antiviral, and antifungal activities of tea flavonoids and teas. Mol Nutr Food Res 51:116\u2013134. doi: 10.1002\/mnfr.200600173","journal-title":"Mol Nutr Food Res"},{"key":"583_CR8","doi-asserted-by":"crossref","first-page":"724","DOI":"10.1097\/MCO.0b013e3282f0cef2","volume":"10","author":"HK Biesalski","year":"2007","unstructured":"Biesalski HK (2007) 9: Polyphenols and inflammation: basic interactions. Curr Opin Clin Nutr Metab Care 10:724\u2013728","journal-title":"Curr Opin Clin Nutr Metab Care"},{"key":"583_CR9","doi-asserted-by":"crossref","first-page":"1767","DOI":"10.1002\/rcm.3536","volume":"22","author":"Y Wang","year":"2008","unstructured":"Wang Y, Yang L, He YQ, Wang CH, Welbeck EW, Bligh SWA, Wang ZT (2008) Characterization of fifty-one flavonoids in a Chinese herbal prescription Longdan Xiegan Decoction by high-performance liquid chromatography coupled to electrospray ionization tandem mass spectrometry and photodiode array detection. Rapid Commun Mass Spectrom 22:1767\u20131778. doi: 10.1002\/rcm.3536","journal-title":"Rapid Commun Mass Spectrom"},{"key":"583_CR10","doi-asserted-by":"crossref","first-page":"29","DOI":"10.2174\/1568026033392570","volume":"3","author":"M Heinrich","year":"2003","unstructured":"Heinrich M (2003) Ethnobotany and natural products: the search for new molecules, new treatments of old diseases or a better understanding of indigenous cultures? Curr Top Med Chem 3:29\u201342","journal-title":"Curr Top Med Chem"},{"key":"583_CR11","doi-asserted-by":"crossref","first-page":"1561S","DOI":"10.1093\/jn\/138.8.1561S","volume":"138","author":"IC Arts","year":"2008","unstructured":"Arts IC (2008) A review of the epidemiological evidence on tea, flavonoids, and lung cancer. J Nutr 138:1561S\u20131566S","journal-title":"J Nutr"},{"key":"583_CR12","doi-asserted-by":"crossref","first-page":"113","DOI":"10.1080\/10590500802074256","volume":"26","author":"RS Tomar","year":"2008","unstructured":"Tomar RS, Shiao R (2008) Early life and adult exposure to isoflavones and breast cancer risk. J Environ Sci Health C Environ Carcinog Ecotoxicol Rev 26:113\u2013173. doi: 10.1080\/10590500802074256","journal-title":"J Environ Sci Health C Environ Carcinog Ecotoxicol Rev"},{"key":"583_CR13","doi-asserted-by":"crossref","first-page":"60","DOI":"10.1007\/s00394-008-2007-x","volume":"47","author":"J Linseisen","year":"2008","unstructured":"Linseisen J, Rohrmann S (2008) Biomarkers of dietary intake of flavonoids and phenolic acids for studying diet-cancer relationship in humans. Eur J Nutr 47:60\u201368. doi: 10.1007\/s00394-008-2007-x","journal-title":"Eur J Nutr"},{"issue":"Suppl 2","key":"583_CR14","doi-asserted-by":"crossref","first-page":"51","DOI":"10.1007\/s00394-008-2006-y","volume":"47","author":"TM Kok de","year":"2008","unstructured":"de Kok TM, van Breda SG, Manson MM (2008) Mechanisms of combined action of different chemopreventive dietary compounds: a review. Eur J Nutr 47(Suppl 2):51\u201359. doi: 10.1007\/s00394-008-2006-y","journal-title":"Eur J Nutr"},{"issue":"1 Suppl","key":"583_CR15","doi-asserted-by":"crossref","first-page":"230S","DOI":"10.1093\/ajcn\/81.1.230S","volume":"81","author":"C Manach","year":"2005","unstructured":"Manach C, Williamson G, Morand C, Scalbert A, R\u00e9m\u00e9sy C (2005) Bioavailability and bioefficacy of polyphenols in humans. I. Review of 97 bioavailability studies. Am J Clin Nutr 81(1 Suppl):230S\u2013242S","journal-title":"Am J Clin Nutr"},{"key":"583_CR16","doi-asserted-by":"crossref","first-page":"325","DOI":"10.1016\/j.ejphar.2008.03.008","volume":"585","author":"AW Boots","year":"2008","unstructured":"Boots AW, Haenen GR, Bast A (2008) Health effects of quercetin: from antioxidant to nutraceutical. Eur J Pharmacol 585:325\u2013327. doi: 10.1016\/j.ejphar.2008.03.008","journal-title":"Eur J Pharmacol"},{"key":"583_CR17","doi-asserted-by":"crossref","first-page":"125","DOI":"10.1016\/0006-8993(94)91431-1","volume":"635","author":"Y Oyama","year":"1994","unstructured":"Oyama Y, Fuchs PA, Katayama N, Noda K (1994) Myricetin and quercetin, the flavonoid constituents of Ginkgo biloba extract, greatly reduce oxidative metabolism in both resting and Ca(2+)-loaded brain neurons. Brain Res 635:125\u2013129. doi: 10.1016\/0006-8993(94)91431-1","journal-title":"Brain Res"},{"key":"583_CR18","doi-asserted-by":"crossref","first-page":"79","DOI":"10.1016\/S0009-3084(98)00098-X","volume":"97","author":"MH Gordon","year":"1998","unstructured":"Gordon MH, Roedig-Penmanm A (1998) Antioxidant activity of quercetin and myricetin in liposomes. Chem Phys Lipids 97:79\u201385. doi: 10.1016\/S0009-3084(98)00098-X","journal-title":"Chem Phys Lipids"},{"key":"583_CR19","doi-asserted-by":"crossref","first-page":"19","DOI":"10.1248\/bpb.25.19","volume":"25","author":"K Furuno","year":"2002","unstructured":"Furuno K, Akasako T, Sugihara N (2002) The contribution of the pyrogallol moiety to the superoxide radical scavenging activity of flavonoids. Biol Pharm Bull 25:19\u201323. doi: 10.1248\/bpb.25.19","journal-title":"Biol Pharm Bull"},{"key":"583_CR20","doi-asserted-by":"crossref","first-page":"502","DOI":"10.1002\/chem.200390052","volume":"9","author":"H-Y Zhang","year":"2003","unstructured":"Zhang H-Y, Sun Y-M, Wang X-L (2003) Substituent effects on O-H bond dissociation enthalpies and ionization potentials of catechols: A DFT study and its implications in the rational design of phenolic antioxidants and elucidation of structure-activity relationships for flavonoid antioxidants. Chem Eur J 9:502\u2013508. doi: 10.1002\/chem.200390052","journal-title":"Chem Eur J"},{"key":"583_CR21","doi-asserted-by":"crossref","first-page":"222","DOI":"10.1021\/ar0682029","volume":"40","author":"G Litwinienko","year":"2007","unstructured":"Litwinienko G, Ingold KU (2007) Solvent effects on the rates and mechanisms of reaction of phenols with free radicals. Acc Chem Res 40:222\u2013230. doi: 10.1021\/ar0682029","journal-title":"Acc Chem Res"},{"key":"583_CR22","doi-asserted-by":"crossref","first-page":"8897","DOI":"10.1021\/j100389a010","volume":"94","author":"SL Mayo","year":"1990","unstructured":"Mayo SL, Olafson BD, Goddard WA III (1990) DREIDING: a generic force field for molecular simulations. J Phys Chem 94:8897\u20138909. doi: 10.1021\/j100389a010","journal-title":"J Phys Chem"},{"key":"583_CR23","unstructured":"Marvin version 5.00 and Calculator Plugins for Marvin 500 2008 ChemAxon ( http:\/\/wwwchemaxoncom )"},{"key":"583_CR24","unstructured":"MOPAC2009 James J P Stewart Stewart Computational Chemistry Version 9034\u00a0L. http:\/\/OpenMOPACnet"},{"key":"583_CR25","doi-asserted-by":"crossref","first-page":"385","DOI":"10.1002\/jcc.540070402","volume":"7","author":"J Baker","year":"1986","unstructured":"Baker J (1986) An algorithm for the location of transition states. J Comp Chem 7:385\u2013395. doi: 10.1002\/jcc.540070402","journal-title":"J Comp Chem"},{"key":"583_CR26","doi-asserted-by":"crossref","first-page":"4899","DOI":"10.1021\/ja00457a004","volume":"99","author":"MJS Dewar","year":"1977","unstructured":"Dewar MJS, Thiel W (1977) Ground states of molecules. 38. The MNDO method. Approximations and parameters. J Am Chem Soc 99:4899\u20134907. doi: 10.1021\/ja00457a004","journal-title":"J Am Chem Soc"},{"key":"583_CR27","doi-asserted-by":"crossref","first-page":"3902","DOI":"10.1021\/ja00299a024","volume":"107","author":"MJS Dewar","year":"1985","unstructured":"Dewar MJS, Zoebisch EG, Healy EF, Stewart JJP (1985) Development and use of quantum mechanical molecular models. 76. AM1: a new general purpose quantum mechanical molecular model. J Am Chem Soc 107:3902\u20133909. doi: 10.1021\/ja00299a024","journal-title":"J Am Chem Soc"},{"key":"583_CR28","doi-asserted-by":"crossref","first-page":"1101","DOI":"10.1002\/jcc.20425","volume":"27","author":"GB Rocha","year":"2006","unstructured":"Rocha GB, Freire RO, Simas AM, Stewart JJP (2006) RM1: A reparameterization of AM1 for H, C, N, O, P, S, F, Cl, Br, and I. J Comp Chem 27:1101\u20131111. doi: 10.1002\/jcc.20425","journal-title":"J Comp Chem"},{"key":"583_CR29","doi-asserted-by":"crossref","first-page":"209","DOI":"10.1002\/jcc.540100208","volume":"10","author":"JJP Stewart","year":"1989","unstructured":"Stewart JJP (1989) Optimization of parameters for semiempirical methods I. Method J Comp Chem 10:209\u2013220. doi: 10.1002\/jcc.540100208","journal-title":"Method J Comp Chem"},{"key":"583_CR30","doi-asserted-by":"crossref","first-page":"1173","DOI":"10.1007\/s00894-007-0233-4","volume":"13","author":"JJP Stewart","year":"2007","unstructured":"Stewart JJP (2007) Optimization of parameters for semiempirical methods V: modification of NDDO approximations and application to 70 elements. J Mol Modeling 13:1173\u20131213. doi: 10.1007\/s00894-007-0233-4","journal-title":"J Mol Modeling"},{"key":"583_CR31","doi-asserted-by":"crossref","first-page":"799","DOI":"10.1039\/P29930000799","volume":"2","author":"A Klamt","year":"1993","unstructured":"Klamt A, Sch\u00fc\u00fcrmann G (1993) COSMO: a new approach to dielectric screening in solvents with explicit expressions for the screening energy and its gradient. J Chem Soc Perkin Trans 2:799\u2013805. doi: 10.1039\/P29930000799","journal-title":"J Chem Soc Perkin Trans"},{"key":"583_CR32","doi-asserted-by":"crossref","first-page":"38","DOI":"10.1016\/j.theochem.2008.01.014","volume":"856","author":"S Antonczak","year":"2008","unstructured":"Antonczak S (2008) Electronic description of four flavonoids revisited by DFT method. THEOCHEM 856:38\u201345. doi: 10.1016\/j.theochem.2008.01.014","journal-title":"THEOCHEM"},{"key":"583_CR33","doi-asserted-by":"crossref","first-page":"903","DOI":"10.1021\/jf061864s","volume":"55","author":"S Fiorucci","year":"2007","unstructured":"Fiorucci S, Golebiowski J, Cabrol-Bass D, Antonczak S (2007) DFT study of quercetin activated forms involved in antiradical, antioxidant, and prooxidant biological processes. J Agric Food Chem 55:903\u2013911. doi: 10.1021\/jf061864s","journal-title":"J Agric Food Chem"},{"key":"583_CR34","doi-asserted-by":"crossref","first-page":"51","DOI":"10.1016\/j.chemphys.2007.05.007","volume":"336","author":"E Klein","year":"2007","unstructured":"Klein E, Luke\u0161 V, Il\u010din M (2007) DFT\/B3LYP study of tocopherols and chromans antioxidant action energetics. Chem Phys 336:51\u201357. doi: 10.1016\/j.chemphys.2007.05.007","journal-title":"Chem Phys"},{"key":"583_CR35","volume-title":"CRC handbook chemistry and physics","author":"DA Lide","year":"2004","unstructured":"Lide DA (2004) CRC handbook chemistry and physics. CRC Press Inc, Boca Raton, FL, USA"},{"key":"583_CR36","doi-asserted-by":"crossref","first-page":"1922","DOI":"10.1021\/ja983494x","volume":"121","author":"RG Parr","year":"1999","unstructured":"Parr RG, Szentp\u00e1ly L, Liu S (1999) Electrophilicity index. J Am Chem Soc 121:1922\u20131924. doi: 10.1021\/ja983494x","journal-title":"J Am Chem Soc"},{"key":"583_CR37","doi-asserted-by":"crossref","first-page":"67","DOI":"10.1016\/j.theochem.2004.10.083","volume":"716","author":"AM Mendoza-Wilson","year":"2005","unstructured":"Mendoza-Wilson AM, Glossman-Mitnik D (2005) CHIH-DFT study of the electronic properties and chemical reactivity of quercetin. THEOCHEM 716:67\u201372. doi: 10.1016\/j.theochem.2004.10.083","journal-title":"THEOCHEM"},{"key":"583_CR38","doi-asserted-by":"crossref","first-page":"888","DOI":"10.1002\/qua.1801","volume":"90","author":"D Vasilescu","year":"2002","unstructured":"Vasilescu D, Girma R (2002) Quantum molecular modeling of quercetin - simulation of the interaction with the free radical t-BuOO. Int J Quantum Chem 90:888\u2013902. doi: 10.1002\/qua.1801","journal-title":"Int J Quantum Chem"},{"key":"583_CR39","doi-asserted-by":"crossref","first-page":"3232","DOI":"10.1021\/jf990469h","volume":"48","author":"N Russo","year":"2000","unstructured":"Russo N, Toscano M, Occella N (2000) Semiempirical molecular modeling into quercetin reactive site: structural, conformational, and electronic features. J Agric Food Chem 48:3232\u20133237. doi: 10.1021\/jf990469h","journal-title":"J Agric Food Chem"},{"key":"583_CR40","doi-asserted-by":"crossref","first-page":"4916","DOI":"10.1021\/jp037247d","volume":"108","author":"M Leopoldini","year":"2004","unstructured":"Leopoldini M, Marino T, Russo N, Toscano M (2004) Antioxidant Properties of Phenolic Compounds: H-Atom versus Electron Transfer Mechanism. J Phys Chem A 108:4916\u20134922. doi: 10.1021\/jp037247d","journal-title":"J Phys Chem A"},{"key":"583_CR41","doi-asserted-by":"crossref","first-page":"3078","DOI":"10.1021\/jf053180a","volume":"54","author":"M Leopoldini","year":"2006","unstructured":"Leopoldini M, Russo N, Toscano M (2006) Gas and liquid phase acidity of natural antioxidants. J Agric Food Chem 54:3078\u20133085. doi: 10.1021\/jf053180a","journal-title":"J Agric Food Chem"},{"key":"583_CR42","doi-asserted-by":"crossref","first-page":"210","DOI":"10.1007\/s00214-003-0544-1","volume":"111","author":"M Leopoldini","year":"2004","unstructured":"Leopoldini M, Marino T, Russo N, Toscano M (2004) Density functional computations of the energetic and spectroscopic parameters of quercetin and its radicals in the gas phase and in solvent. Theor Chem Acc 111:210\u2013216. doi: 10.1007\/s00214-003-0544-1","journal-title":"Theor Chem Acc"},{"key":"583_CR43","doi-asserted-by":"crossref","first-page":"41","DOI":"10.1016\/0166-1280(88)80248-3","volume":"169","author":"JE Carpenter","year":"1988","unstructured":"Carpenter JE, Weinhold F (1988) Analysis of the geometry of the hydroxymethyl radical by the \u201cdifferent hybrids for different spins\u201d natural bond orbital procedure. THEOCHEM 169:41\u201362. doi: 10.1016\/0166-1280(88)80248-3","journal-title":"THEOCHEM"},{"key":"583_CR44","doi-asserted-by":"crossref","first-page":"1736","DOI":"10.1063\/1.449360","volume":"83","author":"JE Carpenter","year":"1985","unstructured":"Carpenter JE, Reed WF, AE WF (1985) Natural localized molecular orbitals. J Chem Phys 83:1736\u20131740. doi: 10.1063\/1.449360","journal-title":"J Chem Phys"},{"key":"583_CR45","doi-asserted-by":"crossref","first-page":"183","DOI":"10.1002\/(SICI)1520-6343(1997)3:3<183::AID-BSPY2>3.0.CO;2-7","volume":"3","author":"JP Cornard","year":"1997","unstructured":"Cornard JP, Merlin JC, Boudet AC, Vrielynck L (1997) Structural study of quercetin by vibrational and electronic spectroscopies combined with semiempirical calculations. Biospectroscopy 3:183\u2013193. doi: 10.1002\/(SICI)1520-6343(1997)3:3<183::AID-BSPY2>3.0.CO;2-7","journal-title":"Biospectroscopy"},{"key":"583_CR46","doi-asserted-by":"crossref","first-page":"1305","DOI":"10.1021\/tx9600964","volume":"9","author":"SABE Acker van","year":"1996","unstructured":"van Acker SABE, de Groot MJ, van den Berg M-J, Tromp MNJL, den Kelder GD-O, Vijgh WJF, Bast A (1996) A quantum chemical explanation of the antioxidant activity of flavonoids. Chem Res Toxicol 9:1305\u20131312. doi: 10.1021\/tx9600964","journal-title":"Chem Res Toxicol"},{"key":"583_CR47","doi-asserted-by":"crossref","first-page":"201","DOI":"10.1016\/0166-1280(91)85218-V","volume":"231","author":"PC Yates","year":"1991","unstructured":"Yates PC (1991) Semi-empirical molecular orbital calculations on tyrosine kinase inhibitors and structurally related compounds. THEOCHEM 231:201\u2013213. doi: 10.1016\/0166-1280(91)85218-V","journal-title":"THEOCHEM"},{"key":"583_CR48","doi-asserted-by":"crossref","first-page":"1311","DOI":"10.1080\/10715760400016105","volume":"38","author":"AG Erlejman","year":"2004","unstructured":"Erlejman AG, Verstraeten SV, Fraga CG, Oteiza PI (2004) The interaction of flavonoids with membranes: potential determinant of flavonoid antioxidant effects. Free Radic Res 38:1311\u20131320. doi: 10.1080\/10715760400016105","journal-title":"Free Radic Res"},{"key":"583_CR49","doi-asserted-by":"crossref","first-page":"1241","DOI":"10.1021\/ci020363d","volume":"42","author":"J Olivero-Verbel","year":"2002","unstructured":"Olivero-Verbel J, Pacheco-Londo\u00f1o L (2002) Structure\u2009\u2212\u2009Activity Relationships for The Anti-HIV Activity of Flavonoids. J Chem Inf Comput Sci 42:1241\u20131246. doi: 10.1021\/ci020363d","journal-title":"J Chem Inf Comput Sci"},{"key":"583_CR50","doi-asserted-by":"crossref","DOI":"10.1142\/2962","volume-title":"Electric-Dipole Polarizabilities of Atoms Molecules and Clusters","author":"KD Bonin","year":"1997","unstructured":"Bonin KD, Kresin VV (1997) Electric-Dipole Polarizabilities of Atoms Molecules and Clusters. World Scientific, Singapore"},{"key":"583_CR51","volume-title":"Exploring Chemistry with Electronic Structure Methods","author":"JB Foresman","year":"1996","unstructured":"Foresman JB, Frisch AE (1996) Exploring Chemistry with Electronic Structure Methods. Gaussian, Pittsburgh PA, USA"},{"key":"583_CR52","volume-title":"Computational Chemistry\u2014Introduction to the Theory and Applications of Molecular and Quantum Mechanics","author":"E Lewars","year":"2003","unstructured":"Lewars E (2003) Computational Chemistry\u2014Introduction to the Theory and Applications of Molecular and Quantum Mechanics. Kluwer Academic Publishers, Norwell MA, USA"},{"key":"583_CR53","doi-asserted-by":"crossref","first-page":"279","DOI":"10.1002\/1098-2280(2000)35:4<279::AID-EM3>3.0.CO;2-9","volume":"35","author":"FT Hatch","year":"2000","unstructured":"Hatch FT, Lightstone FC, Colvein ME (2000) Quantitative structure-activity relationship of flavonoids for inhibition of heterocyclic amine mutagenicity. Environ Mol Mutagen 35:279\u2013299. doi: 10.1002\/1098-2280(2000)35:4<279::AID-EM3>3.0.CO;2-9","journal-title":"Environ Mol Mutagen"},{"key":"583_CR54","doi-asserted-by":"crossref","first-page":"1056","DOI":"10.1002\/qsar.200430013","volume":"24","author":"BF Rasulev","year":"2005","unstructured":"Rasulev BF, Abdullaev ND, Syrov VN, Leszczynski J (2005) A quantitative structure-activity relationship (QSAR) study of the antioxidant activity of flavonoids. QSAR Combin. Sci 24:1056\u20131065. doi: 10.1002\/qsar.200430013","journal-title":"QSAR Combin. Sci"},{"key":"583_CR55","doi-asserted-by":"crossref","first-page":"949","DOI":"10.1016\/S0278-6915(99)00090-3","volume":"37","author":"J Chaudi\u00e8re","year":"1999","unstructured":"Chaudi\u00e8re J, Ferrari-Iliou R (1999) Intracellular antioxidants: from chemical to biochemical mechanisms. Food Chem Toxicol 37:949\u2013962. doi: 10.1016\/S0278-6915(99)00090-3","journal-title":"Food Chem Toxicol"},{"key":"583_CR56","doi-asserted-by":"crossref","first-page":"848","DOI":"10.1016\/j.jasms.2004.02.007","volume":"15","author":"HFP Martins","year":"2004","unstructured":"Martins HFP, Fernandez MT, Lopes VHC, Cordeiro MNDS (2004) Toward the prediction of the activity of antioxidants: experimental and theoretical study of the gas-phase acidities of flavonoids. J Am Soc Mass Spectrom 15:848\u2013861. doi: 10.1016\/j.jasms.2004.02.007","journal-title":"J Am Soc Mass Spectrom"},{"key":"583_CR57","doi-asserted-by":"crossref","first-page":"1","DOI":"10.1016\/j.theochem.2007.03.012","volume":"815","author":"MJ Li","year":"2007","unstructured":"Li MJ, Liu L, Fu Y, Guo QX (2007) Accurate bond dissociation enthalpies of popular antioxidants predicted by the ONIOM-G3B3 method. THEOCHEM 815:1\u20139. doi: 10.1016\/j.theochem.2007.03.012","journal-title":"THEOCHEM"},{"key":"583_CR58","doi-asserted-by":"crossref","first-page":"679","DOI":"10.1016\/j.foodchem.2005.05.042","volume":"97","author":"P Trouillas","year":"2006","unstructured":"Trouillas P, Marsal P, Siri D, Lazzaroni R, Duroux JL (2006) A DFT study of the reactivity of OH groups in quercetin and taxifolin antioxidants: the specificity of the 3-OH site. Food Chem 97:679\u2013688. doi: 10.1016\/j.foodchem.2005.05.042","journal-title":"Food Chem"},{"key":"583_CR59","doi-asserted-by":"crossref","first-page":"8404","DOI":"10.1021\/jf8013074","volume":"56","author":"KL Wolfe","year":"2008","unstructured":"Wolfe KL, Liu RH (2008) Structure\u2009\u2212\u2009activity relationships of flavonoids in the cellular antioxidant activity assay. J Agric Food Chem 56:8404\u20138411. doi: 10.1021\/jf8013074","journal-title":"J Agric Food Chem"},{"key":"583_CR60","doi-asserted-by":"crossref","first-page":"9215","DOI":"10.1021\/jf8012162","volume":"56","author":"JL Munoz-Munoz","year":"2008","unstructured":"Munoz-Munoz JL, Garcia-Molina F, Molina-Alarc\u00f3n M, Tudela J, Carc\u00eda-C\u00e1novas F, Rodr\u00edguez-L\u00f3pez JN (2008) Kinetic characterization of the enzymatic and chemical oxidation of the catechins in green tea. J Agric Food Chem 56:9215\u20139224. doi: 10.1021\/jf8012162","journal-title":"J Agric Food Chem"},{"key":"583_CR61","doi-asserted-by":"crossref","first-page":"140","DOI":"10.1016\/j.ifset.2005.09.001","volume":"7","author":"DI Tsimogiannis","year":"2005","unstructured":"Tsimogiannis DI, Oreopoulou V (2005) The contribution of flavonoid C-ring on the DPPH free radical scavenging efficiency. A kinetic approach for the 3\u2032,4\u2032-hydroxy substituted members. Innov Food Sci Emerg Technol 7:140\u2013146. doi: 10.1016\/j.ifset.2005.09.001","journal-title":"Innov Food Sci Emerg Technol"},{"key":"583_CR62","doi-asserted-by":"crossref","first-page":"2609","DOI":"10.1016\/j.bmcl.2004.02.066","volume":"14","author":"LF Wang","year":"2004","unstructured":"Wang LF, Zhang HY (2004) Unexpected role of 5-OH in DPPH radical-scavenging activity of 4-thiaflavans. Revealed by theoretical calculations. Bioorg Med Chem Lett 14:2609\u20132611. doi: 10.1016\/j.bmcl.2004.02.066","journal-title":"Bioorg Med Chem Lett"}],"container-title":["Journal of Molecular Modeling"],"original-title":[],"language":"en","link":[{"URL":"http:\/\/link.springer.com\/content\/pdf\/10.1007\/s00894-009-0583-1.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"text-mining"},{"URL":"http:\/\/link.springer.com\/article\/10.1007\/s00894-009-0583-1\/fulltext.html","content-type":"text\/html","content-version":"vor","intended-application":"text-mining"},{"URL":"http:\/\/link.springer.com\/content\/pdf\/10.1007\/s00894-009-0583-1","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2019,5,29]],"date-time":"2019-05-29T06:51:56Z","timestamp":1559112716000},"score":1,"resource":{"primary":{"URL":"http:\/\/link.springer.com\/10.1007\/s00894-009-0583-1"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2009,9,25]]},"references-count":62,"journal-issue":{"issue":"5","published-print":{"date-parts":[[2010,5]]}},"alternative-id":["583"],"URL":"https:\/\/doi.org\/10.1007\/s00894-009-0583-1","relation":{},"ISSN":["1610-2940","0948-5023"],"issn-type":[{"value":"1610-2940","type":"print"},{"value":"0948-5023","type":"electronic"}],"subject":[],"published":{"date-parts":[[2009,9,25]]}}}