Toward novel HIV-1 integrase binding inhibitors: molecular modeling, synthesis, and biological studies.
The identification of a novel hit compound as integrase binding inhibitor has been accomplished by means of virtual screening techniques. A small family of structurally related molecules has been synthesized and biologically evaluated with one of the compounds showing an IC(50)=12 microM.
Mugnaini
Claudia
C
Dipartimento Farmaco Chimico Tecnologico, Università degli Studi di Siena, Via A. De Gasperi 2, I-53100 Siena, Italy.
Rajamaki
Suvi
S
Tintori
Cristina
C
Corelli
Federico
F
Massa
Silvio
S
Witvrouw
Myriam
M
Debyser
Zeger
Z
Veljkovic
Veljko
V
Botta
Maurizio
M
D003198:Computer Simulation; D016208:Databases, Factual; D004353:Drug Evaluation, Preclinical; D019428:HIV Integrase Inhibitors / Q000138:chemical synthesis* / Q000494:pharmacology*; D015497:HIV-1 / Q000187:drug effects* / Q000201:enzymology; D007202:Indicators and Reagents; D008024:Ligands; D008958:Models, Molecular
D019428:HIV Integrase Inhibitors; D007202:Indicators and Reagents; D008024:Ligands