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

• Type: Article in International Scientific Journal
• Date: 2008

Authors

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

Journal

Title: Bioorganic and Medicinal Chemistry

Vol. 16

Pages: 3039-3048

ISSN: 0968-0896

Publisher: Elsevier

Indexing

ISI Web of Knowledge - 38 Citations

Scopus - 37 Citations

Other information

Authenticus ID: 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.

Language: English

Type (Professor's evaluation): Scientific

No. of pages: 10