Structural insights into the polypharmacological activity of quercetin on serine/threonine kinases

Bincy Baby, Priya Antony, Walaa Al Halabi, Zahrah Al Homedi, Ranjit Vijayan

Research output: Contribution to journalArticlepeer-review

18 Citations (Scopus)

Abstract

Polypharmacology, the discovery or design of drug molecules that can simultaneously interact with multiple targets, is gaining interest in contemporary drug discovery. Serine/threonine kinases are attractive targets for therapeutic intervention in oncology due to their role in cellular phosphorylation and altered expression in cancer. Quercetin, a naturally occurring flavonoid, inhibits multiple cancer cell lines and is used as an anticancer drug in Phase I clinical trial. Quercetin glycosides have also received some attention due to their high bioavailability and activity against various diseases including cancer. However, these have been studied to a lesser extent. In this study, the structural basis of the multitarget inhibitory activity of quercetin and isoquercitrin, a glycoside derivative, on serine/threonine kinases using molecular modeling was explored. Structural analysis showed that both quercetin and isoquercitrin exhibited good binding energies and interacted with aspartate in the highly conserved Asp-Phe-Gly motif. The results indicate that isoquercitrin could be a more potent inhibitor of several members of the serine/threonine kinase family. In summary, the current structural evaluation highlights the multitarget inhibitory property of quercetin and its potential to be a chemical platform for oncological polypharmacology.

Original languageEnglish
Pages (from-to)3109-3123
Number of pages15
JournalDrug Design, Development and Therapy
Volume10
DOIs
Publication statusPublished - Sept 27 2016

Keywords

  • Docking
  • Isoquercitrin
  • Polypharmacology
  • Quercetin
  • Serine/threonine kinases

ASJC Scopus subject areas

  • Pharmacology
  • Pharmaceutical Science
  • Drug Discovery

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