Residue-Ligand Interaction Energy (ReLIE) on a Receptor-Dependent 3D-QSAR Analysis of S- and NH-DABOs as Non-Nucleoside Reverse Transcriptase Inhibitors 英文参考文献.docVIP

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Residue-Ligand Interaction Energy (ReLIE) on a Receptor-Dependent 3D-QSAR Analysis of S- and NH-DABOs as Non-Nucleoside Reverse Transcriptase Inhibitors 英文参考文献.doc

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Residue-Ligand Interaction Energy (ReLIE) on a Receptor-Dependent 3D-QSAR Analysis of S- and NH-DABOs as Non-Nucleoside Reverse Transcriptase Inhibitors 英文参考文献

Molecules 2012, 17, 7666-7694; doi:10.3390/moleculeOPEN ACCESS molecules ISSN 1420-3049 /journal/molecules Article Residue-Ligand Interaction Energy (ReLIE) on a Receptor-Dependent 3D-QSAR Analysis of S- and NH-DABOs as Non-Nucleoside Reverse Transcriptase Inhibitors Monique Araújo de Brito 1,2,*, Carlos Rangel Rodrigues 3, José Jair Viana Cirino 2,?, Jocley Queiroz Araújo 2, Thiago Honório 3, Lúcio Mendes Cabral 3, Ricardo Bicca de Alencastro 2, Helena Carla Castro 4 and Magaly Gir?o Albuquerque 2,* 1 Laboratory of Computational Medicinal Chemistry (LabQMC), Faculty of Pharmacy, Fluminense Federal University (UFF), Niterói, RJ, 24241-000, Brazil 2 Laboratory of Molecular Modeling (LabMMol), Program of Post-Graduation in Chemistry (PPGQu), Institute of Chemistry, Federal University of Rio de Janeiro (UFRJ), Rio de Janeiro, RJ, 21941-909, Brazil 3 Laboratory of Molecular Modeling QSAR (ModMolQSAR), Faculty of Pharmacy, Federal University of Rio de Janeiro (UFRJ), Rio de Janeiro, RJ, 21941-590, Brazil 4 Laboratory of Antibiotics, Biochemistry, Education and Molecular Modeling (LABiEMol), Institute of Biology, Fluminense Federal University (UFF), Niterói, RJ, 24210-130, Brazil ? Current address: CENPES/PETROBRAS, Av. Horácio Macedo 950, Cidade Universitária, Rio de Janeiro, RJ, 21941-915, Brazil. * Authors to whom correspondence should be addressed; E-Mails: moniquebrito@id.uff.br (M.A.B.); magaly@iq.ufrj.br (M.G.A.); Tel.: +55-21-2629-9599 (M.A.B.); +55-21-2562-7132 (M.G.A.). Received: 7 May 2012; in revised form: 2 June 2012 / Accepted: 5 June 2012 / Published: 25 June 2012 Abstract: A series of 74 dihydroalkoxybenzyloxopyrimidines (DABOs), a class of highly potent non-nucleoside reverse transcriptase inhibitors (NNRTIs), was retrieved from the literature and studied by receptor-dependent (RD) three-dimensional quantitative structure-activity relationship (3D-QSAR) analysis to derive RD-3D-QSAR models. The descriptors in