density functional theory (dft) study of edaravone derivatives as antioxidants密度泛函理论(dft)的研究药物不良反应衍生品作为抗氧化剂.pdfVIP
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density functional theory (dft) study of edaravone derivatives as antioxidants密度泛函理论(dft)的研究药物不良反应衍生品作为抗氧化剂
Int. J. Mol. Sci. 2012, 13, 7594-7606; doi:10.3390/ijm OPEN ACCESS International Journal of Molecular Sciences ISSN 1422-0067 /journal/ijms Article Density Functional Theory (DFT) Study of Edaravone Derivatives as Antioxidants Rosivaldo S. Borges 1,2,3,*, Auriekson N. Queiroz 1, Anna P. S. Mendes 1, Sanderson C. Araújo 2, Luiz C. S. França 1, Edna C. S. Franco 2, Walace G. Leal 2 and Albérico B. F. da Silva 3 1 Amazon Nucleus of Studies and Selection of Biomolecules, Institute of Health Sciences, Federal University of Pará, 66075-110, Belém, PA, Brasil; E-Mails: auriekson@ (A.N.Q.); annamendes@ufpa.br (A.P.S.M.); francalcs@ (L.C.S.F.) 2 Postgraduate Program in Neuroscience and Cell Biology, Institute of Biological Sciences, Federal University of Pará, 66075-110, Belém, PA, Brasil; E-Mails: sanderson@ (S.C.A.); ednacristinafranco@ (E.C.S.F.); wgomesleal@ (W.G.L.) 3 Institute of Chemistry of São Carlos, University of São Paulo, CP 780, 13560-970, São Carlos, SP, Brasil; E-Mail: alberico@iqsc.usp.br * Author to whom correspondence should be addressed; E-Mail: rosborg@ufpa.br; Tel.: +55-91-3271-7202; Fax: +55-91-3271-7201. Received: 18 May 2012; in revised form: 9 June 2012 / Accepted: 11 June 2012 / Published: 20 June 2012 Abstract: Quantum chemical calculations at the B3LYP/6–31G* level of theory were employed for the structure-activity relationship and prediction of the antioxidant activity of edaravone and struct
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