Toward novel HIV-1 integrase binding inhibitors: molecular modeling, synthesis, and biological studies

Claudia Mugnaini; Suvi Rajamaki; Cristina Tintori; Federico Corelli; Silvio Massa; Myriam Witvrouw; Zeger Debyser; Veljko Veljkovic; Maurizio Botta

doi:10.1016/j.bmcl.2007.08.005

Toward novel HIV-1 integrase binding inhibitors: molecular modeling, synthesis, and biological studies

Bioorg Med Chem Lett. 2007 Oct 1;17(19):5370-3. doi: 10.1016/j.bmcl.2007.08.005. Epub 2007 Aug 11.

Authors

Claudia Mugnaini¹, Suvi Rajamaki, Cristina Tintori, Federico Corelli, Silvio Massa, Myriam Witvrouw, Zeger Debyser, Veljko Veljkovic, Maurizio Botta

Affiliation

¹ Dipartimento Farmaco Chimico Tecnologico, Università degli Studi di Siena, Via A. De Gasperi 2, I-53100 Siena, Italy.

PMID: 17716893
DOI: 10.1016/j.bmcl.2007.08.005

Abstract

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.

Publication types

Research Support, Non-U.S. Gov't

MeSH terms

Computer Simulation
Databases, Factual
Drug Evaluation, Preclinical
HIV Integrase Inhibitors / chemical synthesis*
HIV Integrase Inhibitors / pharmacology*
HIV-1 / drug effects*
HIV-1 / enzymology
Indicators and Reagents
Ligands
Models, Molecular

Substances

HIV Integrase Inhibitors
Indicators and Reagents
Ligands