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

Main Article Content

Ayesha Fatima
http://orcid.org/0000-0002-3181-2680
Ahmad Bustamam H. Abdul
Rasedee Abdullah
Roghayeh Abedi Karjiban
Vannajan Sanghiran Lee

Abstract

Breast cancer is the second most common cancer among women worldwide. The Wnt–β-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–β-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–β-catenin pathway were eval­uated in this study. The results suggest that zerumbone has a strong affinity for free β-catenin in the cytoplasm, as well as the β-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 α,β-unsaturated carbonyl facilitated its interaction with positively charged residues, such as Lys345, Arg386 and Asn415 in the β-catenin binding pocket. However, the Wnt protein and its frizzled receptor showed no attraction to zer­umbone.

Article Details

How to Cite
[1]
A. Fatima, A. B. H. Abdul, R. Abdullah, R. A. Karjiban, and V. S. Lee, “Docking studies reveal zerumbone targets β-catenin of the Wnt–β-catenin pathway in breast cancer”, J. Serb. Chem. Soc., vol. 83, no. 5, pp. 575-591, Jun. 2018.
Section
Theoretical Chemistry
Author Biographies

Ayesha Fatima, UPM-MAKNA Cancer Research Laboratory, Institute of Biosciences, University Putra Malaysia, 43400 Serdang Faculty of Pharmacy, Quest International University Perak, No. 227, Level 2, Plaza Teh Teng Seng, Jalan Raja Permaisuri Bainun, Ipoh, 30250, Perak

PhD candidate

Ahmad Bustamam H. Abdul, UPM-MAKNA Cancer Research Laboratory, Institute of Biosciences, University Putra Malaysia, 43400 Serdang

Assoc. Professor

Rasedee Abdullah, Department of Microbiology and Pathology, Faculty of Veterinary Medicine, University Putra Malaysia, 43400 Serdang

Professor

Roghayeh Abedi Karjiban, Department of Chemistry, Faculty of Science, University Putra Malaysia, 43400 Serdang Enzyme and Microbial Technology Research Centre, Faculty of Biotechnology and Biomolecular Sciences, Universiti Putra Malaysia, 43400 Selangor

Lecturer

 

Vannajan Sanghiran Lee, Department of Chemistry, Faculty of Science, University Malaya, Petaling Jaya, 50603 Selangor

Associate Professor

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