Reverse Docking for the Identification of Molecular Targets of Anticancer Compounds

Angel Jonathan Ruiz-Moreno, Alexander Dömling*, Marco Antonio Velasco-Velázquez

*Corresponding author for this work

Research output: Chapter in Book/Report/Conference proceedingChapterAcademicpeer-review

3 Citations (Scopus)


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.

Original languageEnglish
Title of host publicationCancer Cell Signaling
Editors M. Robles-Flores
Place of PublicationNew York
PublisherHumana, New York, NY
Number of pages13
ISBN (Electronic)978-1-0716-0759-6
ISBN (Print)978-1-0716-0758-9
Publication statusPublished - 2021

Publication series

NameMethods in Molecular Biology
ISSN (Print)1064-3745

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