RESUMO
The available databases that catalogue information on traditional Chinese medicines are reviewed in terms of their content and utility for in-silico research on Chinese herbal medicines, as too are the various protein database resources, and the software available for use in such studies. The software available for bioinformatics and 'omics studies of Chinese herbal medicines are summarised, and a critical evaluation given of the various in-silico methods applied in screening Chinese herbal medicines, including classification trees, neural networks, support vector machines, docking and inverse docking algorithms. Recommendations are made regarding any future in-silico studies of Chinese herbal medicines.
Assuntos
Biologia Computacional/métodos , Bases de Dados Factuais/normas , Avaliação Pré-Clínica de Medicamentos/métodos , Medicamentos de Ervas Chinesas/uso terapêutico , Medicina Herbária/métodos , Fitoterapia , Projetos de Pesquisa/normas , Bases de Dados de Proteínas , Genômica/métodos , Humanos , Medicina Tradicional Chinesa , Plantas Medicinais , SoftwareRESUMO
While many experimental and clinical studies of traditional Chinese medicine (TCM) have been reported over recent years, the applications of computational methods to drug discovery from Chinese herbs are still at an early stage. In the light of the spread of TCM to other parts of the world over the last few decades, and the growing number of publications in languages other than Chinese, this article focuses on work published in English and accessible to an international audience. Sources of information in appropriate format are particularly important for informatics, and the growing number of TCM-related databases is discussed. Applications of virtual screening both to the identification of single and multiple target ligands are covered, as are developments in 'target fishing', a novel technique which seeks to identify multiple receptors to which a compound may bind. Finally, the role of informatics in bridging the gulf between the paradigms of TCM and biomedical science is explored, and a discussion presented as to its use in probing the molecular basis of TCM.
Assuntos
Descoberta de Drogas , Medicamentos de Ervas Chinesas/uso terapêutico , Medicina Tradicional Chinesa/tendências , Asteraceae/efeitos dos fármacos , China , Bases de Dados Factuais , Medicamentos de Ervas Chinesas/química , Humanos , Abuso de Maconha/tratamento farmacológico , Abuso de Maconha/etnologia , Informática Médica , Medicina Tradicional Chinesa/métodos , Medicina Tradicional do Leste AsiáticoRESUMO
Random Forest screening of the phytochemical constituents of 240 herbs used in traditional Chinese medicine identified a number of compounds as potential inhibitors of the human aromatase enzyme (CYP19). Molecular modelling/docking studies indicated that three of these compounds (myricetin, liquiritigenin and gossypetin) would be likely to form stable complexes with the enzyme. The results of the virtual screening studies were subsequently confirmed experimentally, by in vitro (fluorimetric) assay of the compounds' inhibitory activity. The IC-50s for the flavones, myricetin and gossypetin were determined as 10 and 11 microM, respectively, whilst the flavanone, liquiritigenin, gave an IC-50 of 0.34 microM--showing about a 10-fold increase in potency, therefore, over the first generation aromatase inhibitor, aminoglutethimide.