期刊
FRONTIERS IN PHARMACOLOGY
卷 9, 期 -, 页码 -出版社
FRONTIERS MEDIA SA
DOI: 10.3389/fphar.2018.01144
关键词
chemical space; chemoinformatics; databases; DNMT inhibitors; drug discovery; molecular modeling; similarity searching; virtual screening
资金
- Cansejo Nacional de Ciencia Tecnologia (CONACYT, Mexico) [282785]
- Programa de Apoyo a Proyectos de Investigation e Innovacion Tecnologica (PAPIIT) [IA203718]
- Programa de Apoyo a Proyectos para la Innovation y Mejoramiento de la Enserianza (PAPIME), UNAM [PE200118]
Naturally occurring small molecules include a large variety of natural products from different sources that have confirmed activity against epigenetic targets. In this work we review chemoinformatic, molecular modeling, and other computational approaches that have been used to uncover natural products as inhibitors of DNA methyltransferases, a major family of epigenetic targets with therapeutic interest. Examples of computational approaches surveyed in this work are docking, similarity-based virtual screening, and pharmacophore modeling. It is also discussed the chemoinformatic-guided exploration of the chemical space of naturally occurring compounds as epigenetic modulators which may have significant implications in epigenetic drug discovery and nutriepigenetics.
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