期刊
JOURNAL OF THE BRAZILIAN CHEMICAL SOCIETY
卷 23, 期 12, 页码 2191-+出版社
SOC BRASILEIRA QUIMICA
DOI: 10.1590/S0103-50532013005000001
关键词
ADME; central nervous system; pharmacokinetics; QSPR; blood-brain barrier
资金
- FAPESP (Sao Paulo Research Foundation)
- CNPq (National Council for Scientific and Technological Development)
- CAPES (Coordination for the Improvement of Higher Education Personnel), Brazil
Blood-brain barrier (BBB) permeation is an essential property for drugs that act in the central nervous system (CNS) for the treatment of human diseases, such as epilepsy, depression, Alzheimer's disease, Parkinson disease, schizophrenia, among others. In the present work, quantitative structure-property relationship (QSPR) studies were conducted for the development and validation of in silico models for the prediction of BBB permeation. The data set used has substantial chemical diversity and a relatively wide distribution of property values. The generated QSPR models showed good statistical parameters and were successfully employed for the prediction of a test set containing 48 compounds. The predictive models presented herein are useful in the identification, selection and design of new drug candidates having improved pharmacokinetic properties.
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