Docking studies reveal zerumbone targets β-catenin of the Wnt-β-catenin pathway in breast cancer

Fatima, Ayesha and Abdul, Bustamam and Abdullah, Rasedee and Karjiban, Roghayeh and Lee, Vannajan Sanghiran (2018) Docking studies reveal zerumbone targets β-catenin of the Wnt-β-catenin pathway in breast cancer. Journal of the Serbian Chemical Society, 83 (5). pp. 575-591. ISSN 0352-5139, DOI

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Breast cancer is the second most common cancer among women worldwide.The Wnt-ß-catenin pathway appears to be deregulated in most cancer cells including breast cancer.The role of zerumbone, the active sesquiterpene from Zingiber zerumbet Roscoe, on the Wnt-ß-catenin pathway is relatively unknown, especially detailed molecular studies have yet to be published. Using the Chemistry at HARvard Macromolecular Mechanics (CHARMm) force field-based docking protocol, CDOCKER, the molecular interactions between zerumbone and key proteins of the Wnt-ß-catenin pathway were evaluated in this study.The results suggest that zerumbone has a strong affinity for free ß-catenin in the cytoplasm, as well as the ß-catenin-transcription factor 4 complex in the nucleus.The overall hydrophobic nature of zerumbone allowed its interaction with other hydrophobic residues, such as Trp383, while its active a,ß-unsaturated carbonyl facilitated its interaction with positively charged residues, such as Lys345, Arg386 and Asn415 in the ß-catenin binding pocket. However, the Wnt protein and its frizzled receptor showed no attraction to zerumbone.

Item Type: Article
Funders: University of Malaya: UMBIO Research Cluster (UMRG-Project No. RP002-2012D) and Computation and Informatics (C+i) Research Cluster/High Performance Scientific Computing Program (UMRG Project No. RP001C-13ICT)
Uncontrolled Keywords: zerumbone; Wnt-β-catenin pathway; frizzled (Fzd) protein; β-catenin-transcription factor 4 complex; molecular docking
Subjects: Q Science > Q Science (General)
Q Science > QD Chemistry
Divisions: Faculty of Science > Department of Chemistry
Depositing User: Ms. Juhaida Abd Rahim
Date Deposited: 27 Aug 2019 02:07
Last Modified: 27 Aug 2019 02:07

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