title: Structure-based pharmacophore identification of new chemical scaffolds as non-nucleoside reverse transcriptase inhibitors.
abstract: A structure-based molecular modeling approach was performed to identify novel structural characteristics and scaffolds that might represent new classes of HIV-1 non-nucleoside reverse transcriptase inhibitors (NNRTIs). The software LigandScout was used for identification and visualization of protein-ligand interaction sites and pharmacophore model generation. In the next step virtual screening of 3D multiconformational databases together with docking experiments allowed the identification of promising candidates for biological testing. The positive biological results obtained confirm the validity of our work strategy.
authors.affiliation: Dipartimento Farmaco-Chimico, Università di Messina, Viale Annunziata, 98168 Messina, Italy. barreca@pharma.unime.it
authors.forename: Maria Letizia
authors.initials: ML
authors.lastname: Barreca
authors.forename: Laura
authors.initials: L
authors.lastname: De Luca
authors.forename: Nunzio
authors.initials: N
authors.lastname: Iraci
authors.forename: Angela
authors.initials: A
authors.lastname: Rao
authors.forename: Stefania
authors.initials: S
authors.lastname: Ferro
authors.forename: Giovanni
authors.initials: G
authors.lastname: Maga
authors.forename: Alba
authors.initials: A
authors.lastname: Chimirri
mesh_terms: D004789:Enzyme Activation / Q000187:drug effects; D008024:Ligands; D008958:Models, Molecular; D015394:Molecular Structure; D009705:Nucleosides / Q000737:chemistry; D018894:Reverse Transcriptase Inhibitors / Q000737:chemistry* / Q000494:pharmacology*; D013329:Structure-Activity Relationship
chemical_list: D008024:Ligands; D009705:Nucleosides; D018894:Reverse Transcriptase Inhibitors