Research Article | Volume: 6, Issue: 11, November, 2016

Discovery of two diacetylene glycosides as human uridine-cytidine kinase 2 inhibitors: an in silico approach

Magdi A. Mohamed,  Amina I. Dirar ,  Sami Hamdoun   
Magdi A. Mohamed1, Amina I. Dirar1 & 2, Sami Hamdoun3

1Department of Pharmaceutical Chemistry, Faculty of Pharmacy, University of Khartoum, Sudan.

2Department of Phytochemistry and Plant Sciences, Faculty of Pharmacy, National University, Sudan.

3Department of Pharmaceutics, Faculty of Pharmacy, University of Khartoum, Sudan.

Open Access   

Published:  Nov 29, 2016

DOI: 10.7324/JAPS.2016.601106
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Abstract

Natural products continue today, in a never-ending quest, to provide new lead compounds. Yet, the path to a marketed drug involves a long and exhaustive journey through basic research. Interestingly, the use of in silico-based research has reduced the cost and time needed to bring a drug to the market. In this context, several chemoinformatics studies were conducted for two new diacetylene glycosides, namely Bhutkesoside A and Bhutkesoside B which were isolated from Ligusticopsis wallichiana (DC) (Apiaceae). In silico target prediction and molecular docking revealed that the two compounds are potential uridine-cytidine kinase 2 (UCK2) inhibitors. Thus, they could be envisioned as new leads for cancer associated with UCK2 over expression. To assess the druggability of these compounds, their physicochemical properties and ADMET profiles were studied using several integrated web based in silico tools.


Keyword:     Ligusticopsis wallichiana (DC) bhutkesoside A bhutkesoside B in silico pharmacokinetic uridine-cytidine kinase 2 cancer.

Citation:

Mohamed MA, Dirar AI, Hamdoun S. Discovery of two diacetylene glycosides as human uridine-cytidine kinase 2 inhibitors: an in silico approach. J App Pharm Sci, 2016; 6 (11): 034-039.

Copyright:The Author(s). This is an open access article distributed under the Creative Commons Attribution Non-Commercial License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
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