Abstract:
:Natural compounds represent a significant source for the development of novel medicines. Finding the target proteins for a natural compound is the most important step towards understanding its molecular mechanism for therapeutic usage. In fact, the search for target proteins could be considered the first step of the drug discovery and development pipeline. While experimental determination of compound-protein interactions remains very challenging, effective in silico approaches have been developed and have demonstrated appealing advantages, including their low-cost and capability to scale up easily. The goal of this article is to provide an introduction to in silico search for drug targets of natural compounds. I first review currently available natural compounds databases and human gene/protein databases, and the rapidly emerging databases for known drug-target interactions. These resources provide the 'materials' for in silico approaches and define the gold standard of 'positives' for evaluating them. I then introduce three classes of computational methods for target identification of natural compounds, namely molecular docking, quantitative structure-activity relationship (QSAR) modeling, and data mining and integrative analysis. Use of these methods is explained using real examples, and the advantages and disadvantages of each method are compared. As these state-of-the-art methods continue to mature amid significant challenges, this field appears poised for a period of significant growth, with untold benefits to drug discovery and natural product development.
journal_name
Curr Pharm Biotechnoljournal_title
Current pharmaceutical biotechnologyauthors
Yao Ldoi
10.2174/138920112800958940subject
Has Abstractpub_date
2012-07-01 00:00:00pages
1632-9issue
9eissn
1389-2010issn
1873-4316pii
BSP/CPB/E-Pub/0000146journal_volume
13pub_type
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journal_title:Current pharmaceutical biotechnology
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journal_title:Current pharmaceutical biotechnology
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更新日期:2010-04-01 00:00:00
abstract::Positron emission tomography (PET) is a powerful and rapidly developing area of molecular imaging that is used to study and visualize human physiology by the detection of positron-emitting radiopharmaceuticals. Information about metabolism, receptor/enzyme function, and biochemical mechanisms in living tissue can be o...
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更新日期:2010-09-01 00:00:00
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journal_title:Current pharmaceutical biotechnology
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更新日期:2016-01-01 00:00:00
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journal_title:Current pharmaceutical biotechnology
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更新日期:2011-02-01 00:00:00
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pub_type: 杂志文章,评审
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更新日期:2011-12-01 00:00:00
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journal_title:Current pharmaceutical biotechnology
pub_type: 杂志文章,评审
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更新日期:2011-08-01 00:00:00
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更新日期:2019-01-01 00:00:00
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journal_title:Current pharmaceutical biotechnology
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更新日期:2015-01-01 00:00:00
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更新日期:2014-01-01 00:00:00
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更新日期:2012-06-01 00:00:00
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更新日期:2017-01-01 00:00:00
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更新日期:2013-01-01 00:00:00
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更新日期:2015-01-01 00:00:00
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abstract::Tumor cells show metabolic features distinctive from normal tissues, with characteristically enhanced aerobic glycolysis, glutaminolysis and lipid synthesis. Peroxisome proliferator activated receptor α (PPAR α) is activated by nutrients (fatty acids and their derivatives) and influences these metabolic pathways actin...
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abstract::Many theoretical models of molecular interactions, biochemical and chemical reactions are described on the single-molecule level, although our knowledge about the biochemical/chemical structure and dynamics primarily originates from the investigation of many-molecule systems. At present, there are four experimental pl...
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更新日期:2004-04-01 00:00:00
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更新日期:2007-06-01 00:00:00