Abstract
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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Acknowledgments
Ruiz-Moreno was granted with a scholarship from CONACYT (number 584534) and received support from Programa de Apoyo a los Estudios de Posgrado (PAEP), UNAM 2018 and 2019. We thank the financial support provided by PAPIIT UNAM IN219719. Experiments and analyses presented in this chapter were performed using UNAM supercomputer “Miztli” through LANCAD-UNAM-DGTIC-364 resource assignation (2018 and 2019).
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Ruiz-Moreno, A.J., Dömling, A., Velasco-Velázquez, M.A. (2021). Reverse Docking for the Identification of Molecular Targets of Anticancer Compounds. In: Robles-Flores, M. (eds) Cancer Cell Signaling. Methods in Molecular Biology, vol 2174. Humana, New York, NY. https://doi.org/10.1007/978-1-0716-0759-6_4
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DOI: https://doi.org/10.1007/978-1-0716-0759-6_4
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