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Molecules 2016, 21(4), 417; doi:10.3390/molecules21040417

In Silico Discovery of Potential Uridine-Cytidine Kinase 2 Inhibitors from the Rhizome of Alpinia mutica

1
MAKNA-Cancer Research Laboratory, Institute of Bioscience, Universiti Putra Malaysia, 43400 Serdang, Selangor, Malaysia
2
Department of Veterinary Pathology and Microbiology, Faculty of Veterinary, Universiti Putra Malaysia, 43400 Serdang, Selangor, Malaysia
3
Department of Chemistry, Faculty of Science, Universiti Putra Malaysia, 43400 Serdang, Selangor, Malaysia
4
Department of Pharmacology and Toxicology, Universiti Putra Malaysia, 43400 Serdang, Selangor, Malaysia
*
Authors to whom correspondence should be addressed.
Academic Editor: Derek J. McPhee
Received: 10 February 2016 / Revised: 18 March 2016 / Accepted: 22 March 2016 / Published: 8 April 2016
(This article belongs to the Section Natural Products)
View Full-Text   |   Download PDF [5043 KB, uploaded 8 April 2016]   |  

Abstract

Uridine-cytidine kinase 2 is implicated in uncontrolled proliferation of abnormal cells and it is a hallmark of cancer, therefore, there is need for effective inhibitors of this key enzyme. In this study, we employed the used of in silico studies to find effective UCK2 inhibitors of natural origin using bioinformatics tools. An in vitro kinase assay was established by measuring the amount of ADP production in the presence of ATP and 5-fluorouridine as a substrate. Molecular docking studies revealed an interesting ligand interaction with the UCK2 protein for both flavokawain B and alpinetin. Both compounds were found to reduce ADP production, possibly by inhibiting UCK2 activity in vitro. In conclusion, we have identified flavokawain B and alpinetin as potential natural UCK2 inhibitors as determined by their interactions with UCK2 protein using in silico molecular docking studies. This can provide information to identify lead candidates for further drug design and development. View Full-Text
Keywords: UCK2; in silico; flavokawain B; alpinetin; Alpinia mutica; nucleoside analogues; amino acid active site residues UCK2; in silico; flavokawain B; alpinetin; Alpinia mutica; nucleoside analogues; amino acid active site residues
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This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited. (CC BY 4.0).

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MDPI and ACS Style

Malami, I.; Abdul, A.B.; Abdullah, R.; Bt Kassim, N.K.; Waziri, P.; Christopher Etti, I. In Silico Discovery of Potential Uridine-Cytidine Kinase 2 Inhibitors from the Rhizome of Alpinia mutica. Molecules 2016, 21, 417.

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