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Article

Interaction of (+)-Strebloside and Its Derivatives with Na+/K+-ATPase and Other Targets

1
Division of Medicinal Chemistry and Pharmacognosy, College of Pharmacy, The Ohio State University, Columbus, OH 43210, USA
2
Department of Pharmaceutical Sciences, College of Pharmacy, University of Illinois at Chicago, Chicago, IL 60612, USA
*
Authors to whom correspondence should be addressed.
Equal contributions.
Current address: Laboratory of Molecular Modeling and Design, State Key Laboratory of Molecular Reaction Dynamics, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian 116024, China.
Academic Editors: Henrik Toft Simonsen, Henrik Franzyk, John Isaacs and Nikolai Engedal
Molecules 2021, 26(18), 5675; https://doi.org/10.3390/molecules26185675
Received: 20 July 2021 / Revised: 8 September 2021 / Accepted: 14 September 2021 / Published: 18 September 2021
Docking profiles for (+)-strebloside, a cytotoxic cardiac glycoside identified from Streblus asper, and some of its derivatives and Na+/K+-ATPase have been investigated. In addition, binding between (+)-strebloside and its aglycone, strophanthidin, and several of their other molecular targets, including FIH-1, HDAC, KEAP1 and MDM2 (negative regulators of Nrf2 and p53, respectively), NF-κB, and PI3K and Akt1, have been inspected and compared with those for digoxin and its aglycone, digoxigenin. The results showed that (+)-strebloside, digoxin, and their aglycones bind to KEAP1 and MDM2, while (+)-strebloside, strophanthidin, and digoxigenin dock to the active pocket of PI3K, and (+)-strebloside and digoxin interact with FIH-1. Thus, these cardiac glycosides could directly target HIF-1, Nrf2, and p53 protein–protein interactions, Na+/K+-ATPase, and PI3K to mediate their antitumor activity. Overall, (+)-strebloside seems more promising than digoxin for the development of potential anticancer agents. View Full-Text
Keywords: (+)-strebloside; cytotoxicity; Na+/K+-ATPase; docking profiles; molecular targets (+)-strebloside; cytotoxicity; Na+/K+-ATPase; docking profiles; molecular targets
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MDPI and ACS Style

Ren, Y.; Wu, S.; Chen, S.; Burdette, J.E.; Cheng, X.; Kinghorn, A.D. Interaction of (+)-Strebloside and Its Derivatives with Na+/K+-ATPase and Other Targets. Molecules 2021, 26, 5675. https://doi.org/10.3390/molecules26185675

AMA Style

Ren Y, Wu S, Chen S, Burdette JE, Cheng X, Kinghorn AD. Interaction of (+)-Strebloside and Its Derivatives with Na+/K+-ATPase and Other Targets. Molecules. 2021; 26(18):5675. https://doi.org/10.3390/molecules26185675

Chicago/Turabian Style

Ren, Yulin, Sijin Wu, Sijie Chen, Joanna E. Burdette, Xiaolin Cheng, and A. D. Kinghorn. 2021. "Interaction of (+)-Strebloside and Its Derivatives with Na+/K+-ATPase and Other Targets" Molecules 26, no. 18: 5675. https://doi.org/10.3390/molecules26185675

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