期刊
CURRENT DRUG TARGETS
卷 11, 期 3, 页码 303-314出版社
BENTHAM SCIENCE PUBL LTD
DOI: 10.2174/138945010790711996
关键词
Halogen bond; virtual screening; molecular docking; anesthetics; protein kinase; flavopiridol; isoflurane
资金
- Conselho Nacional de Pesquisas (CNPq) [479982/2008-2, 473699/2008-7]
- Programa de Apoio aos Grupos de Excelencia [APQ-FACEPE-0981-1.06/08]
- Institutos Nacionais de Ciencias e Tecnologia (INCT in Dengue, Tuberculosis and Inovacao Farmaceutica)
- Fundacao de Ciencias e Tecnologia do Estado de Pernambuco (FACEPE) [APQ-0123-4.03/08]
A significant number of drugs and drug candidates in clinical development are halogenated structures. For a long time, insertion of halogen atoms on hit or lead compounds was predominantly performed to exploit their steric effects, through the ability of these bulk atoms to occupy the binding site of molecular targets. However, halogens in drug - target complexes influence several processes rather than steric aspects alone. For example, the formation of halogen bonds in ligand-target complexes is now recognized as a kind of intermolecular interaction that favorably contributes to the stability of protein-ligand complexes. This paper is aimed at introducing the fascinating versatility of halogen atoms. It starts summarizing the prevalence of halogenated drugs and their structural and pharmacological features. Next, we discuss the identification and prediction of halogen bonds in protein-ligand complexes, and how these bonds should be exploited. Interesting results of halogen insertions during the processes of hit-to-lead or lead-to-drug conversions are also detailed. Polyhalogenated anesthetics and protein kinase inhibitors that bear halogens are analyzed as cases studies. Thereby, this review serves as a guide for the virtual screening of libraries containing halogenated compounds and may be a source of inspiration for the medicinal chemists.
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