对接(动物)
鉴定(生物学)
计算生物学
计算机科学
化学
生物
医学
植物
护理部
作者
Angel J. Ruiz-Moreno,Alexander Dömlingꝉ,Marco A. Velasco-Velázquez
出处
期刊:Methods in molecular biology
日期:2020-08-20
卷期号:: 31-43
被引量:2
标识
DOI:10.1007/978-1-0716-0759-6_4
摘要
Molecular docking is a useful and powerful computational method for the identification of potential interactions between small molecules and pharmacological targets. In reverse docking, the ability of one or a few compounds to bind a large dataset of proteins is evaluated in silico. This strategy is useful for identifying molecular targets of orphan bioactive compounds, proposing new molecular mechanisms, finding alternative indications of drugs, or predicting drug toxicity. Herein, we describe a detailed reverse docking protocol for the identification of potential targets for 4-hydroxycoumarin (4-HC). Our results showed that RAC1 is a target of 4-HC, which partially explains the biological activities of 4-HC on cancer cells. The strategy reported here can be easily applied to other compounds and protein datasets.
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