Molecular modeling studies of N-substituted pyrrole derivatives - Potential HIV-1 gp41 inhibitors

• Tipo: Artigo em Revista Científica Internacional
• Data: 2008

Autores

Catia Teixeira (Autor) Outra; Barbault, F (Autor) Outra; Rebehmed, J (Autor) Outra; Liu, K (Autor) Outra; Xie, L (Autor) Outra; Lu, H (Autor) Outra; Jiang, SB (Autor) Outra; Fan, BT (Autor) Outra; Maurel, F (Autor) Outra

Revista

Título: Bioorganic and Medicinal Chemistry

Vol. 16

Páginas: 3039-3048

ISSN: 0968-0896

Editora: Elsevier

Indexação

ISI Web of Knowledge - 38 Citações

Scopus - 37 Citações

Outras Informações

ID Authenticus: P-008-TC4

DOI: 10.1016/j.bmc.2007.12.034

Abstract (EN): 2D-, 3D-QSAR and docking studies were carried out on 23 pyrrole derivatives, to model their HIV-1 gp41 inhibitory activities. The 2D, 3D-QSAR studies were performed using CODESSA software package and comparative molecular field analysis (CoMFA) technique, respectively. The CODESSA five-descriptor model has a correlation coefficient R-2 = 0.825 and a standard deviation s(2) = 0.132. The 3D-QSAR CoMFA study allowed to obtain a model showing a good correlative and predictive capability which statistical results, provided by a eight-component regression equation, are: R-2 = 0.984, q(2) = 0.463, s = 0.119. Docking studies were employed to determine probable binding conformation of these analogues into the gp41 active site using the AutoDock program whose results were found complementary with thus of 2D- and 3D-QSAR analysis. These findings provide guidance for the design and structural modifications of these derivatives for better anti-HIV-1 activity which is important for the development of a new class of entry inhibitors.

Idioma: Inglês

Tipo (Avaliação Docente): Científica

Nº de páginas: 10