Can I read Receptor- and ligand-based 3D-QSAR study for a series of non-nucleoside HIV-1 reverse transcriptase inhibitors on EtoBox?

Receptor- and ligand-based 3D-QSAR study for a series of non-nucleoside HIV-1 reverse transcriptase inhibitors by Rongjing Hu; Florent Barbault; Michel Delamar; Ruisheng Zhang is a Biochemistry, Genetics and Molecular Biology article available to read on EtoBox.

What is Receptor- and ligand-based 3D-QSAR study for a series of non-nucleoside HIV-1 reverse transcriptase inhibitors about?

Molecular modeling of a series of HIV reverse transcriptase (RT) non-nucleoside inhibitors (2-amino-6-arylsulfonylbenzonitriles and their thio and sulfinyl congeners) was carried out by comparative molecular field analysis (CoMFA) and comparative molecular similarity indices analysis (CoMSIA) approaches. Docking simulations were employed to position the inhibitors into RT active site to determine the most probable binding mode and most reliable conformations. The study was conducted using a complex receptor-based and ligand-based alignment procedure and different alignment modes were studied to obtain highly reliable and predictive CoMFA and CoMSIA models with cross-validated q(2) value of 0.723 and 0.760, respectively. Furthermore, the CoMFA and CoMSIA contour maps with the 3D structure of the target (the binding site of RT) inlaid were obtained to better understand the interaction between the RT protein and the inhibitors and the structural requirements for inhibitory activity against HIV-1. We show that for 2-amino-6-arylsulfonylbenzonitriles inhibitors to have appreciable inhibitory activity, bulky and hydrophobic groups in 3- and 5-position of the B ring are required. Moreover

Who reads Receptor- and ligand-based 3D-QSAR study for a series of non-nucleoside HIV-1 reverse transcriptase inhibitors?

Author

Rongjing Hu; Florent Barbault; Michel Delamar; Ruisheng Zhang

Publisher

Elsevier Science; Elsevier ; Elsevier Ltd.; Elsevier BV (ISSN 0968-0896)

Published

2009

Language

EN

Field

Biochemistry, Genetics and Molecular Biology (Life Sciences)