Identification of Bioactive Natural Products by Pharmacophore-Based Virtual Screening

被引：39
|
作者：
Schuster, Daniela
Wolber, Gerhard
机构：
[1] Univ Innsbruck, Inst Pharm, Dept Pharmaceut Chem, Comp Aided Mol Design Grp, A-6020 Innsbruck, Austria
[2] CMBI, A-6020 Innsbruck, Austria
[3] Inte Ligand GmbH, A-1070 Vienna, Austria
来源：
CURRENT PHARMACEUTICAL DESIGN | 2010年 / 16卷 / 15期
关键词：
Pharmacophore modeling; virtual screening; natural products; natural product databases; parallel screening; 11-BETA-HYDROXYSTEROID DEHYDROGENASE TYPE-1; RELATIONSHIP 3D/4D-QSAR ANALYSES; IN-SILICO PHARMACOLOGY; PROTEIN-BOUND LIGANDS; DRUG DISCOVERY; INHIBITORS; CONSTITUENTS; MOLECULES; CHEMISTRY; DOCKING;
D O I：
10.2174/138161210791164072
中图分类号：
R9 [药学];
学科分类号：
1007 ;
摘要：
Natural products have been exposed to a long selection process to interact with biological targets and are therefore a valuable source for ideas for novel chemical entities in drug development. However, the process to determine activities of natural products is mainly based on serendipity, and can thus become time- and cost-intensive. In this review we present strategies on how modern in-silico molecular modeling techniques can be used to make this process more efficient and discuss how to discover and optimize drug candidates inspired by nature. Focusing on 3D pharmacophore modeling techniques, we provide an overview of virtual screening and modeling methods, review available in silico databases as sources for chemical structures of natural products, discuss techniques for biological activity profiling, and summarize recent success stories for the combination of in-silico approaches and pharmacognosy.
引用
收藏
页码：1666 / 1681
页数：16
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