title: QSAR study and VolSurf characterization of anti-HIV quinolone library.
abstract: Antiviral quinolones are promising compounds in the search for new therapeutically effective agents for the treatment of AIDS. To rationalize the SAR for this new interesting class of anti-HIV derivatives, we performed a 3D-QSAR study on a library of 101 6-fluoro and 6-desfluoroquinolones, taken either from the literature or synthesized by us. The chemometric procedure involved a fully semiempirical minimization of the molecular structures by the AMSOL program, which takes into account the solvatation effect, and their 3D characterization by the VolSurf/GRID program. The QSAR analysis, based on PCA and PLS methods, shows the key structural features responsible for the antiviral activity.
authors: Dipartimento di Chimica e Tecnologia del Farmaco, Università di Perugia, Italy.
authors: E
authors: E
authors: Filipponi
authors: G
authors: G
authors: Cruciani
authors: O
authors: O
authors: Tabarrini
authors: V
authors: V
authors: Cecchetti
authors: A
authors: A
authors: Fravolini
mesh_terms: D019380:Anti-HIV Agents / Q000737:chemistry* / Q000494:pharmacology*; D017076:Computer-Aided Design; D016208:Databases, Factual; D015195:Drug Design; D006678:HIV / Q000187:drug effects*; D015658:HIV Infections / Q000188:drug therapy; D006801:Humans; D008956:Models, Chemical; D015999:Multivariate Analysis; D021281:Quantitative Structure-Activity Relationship; D015363:Quinolones / Q000737:chemistry* / Q000494:pharmacology*; D012984:Software
chemical_list: D019380:Anti-HIV Agents; D015363:Quinolones