Structure-based pharmacophore identification of new chemical scaffolds as non-nucleoside reverse transcriptase inhibitors.
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.
Barreca
Maria Letizia
ML
Dipartimento Farmaco-Chimico, Università di Messina, Viale Annunziata, 98168 Messina, Italy. barreca@pharma.unime.it
De Luca
Laura
L
Iraci
Nunzio
N
Rao
Angela
A
Ferro
Stefania
S
Maga
Giovanni
G
Chimirri
Alba
A
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
D008024:Ligands; D009705:Nucleosides; D018894:Reverse Transcriptase Inhibitors