In Silico Discovery of Potential Uridine-Cytidine Kinase 2 Inhibitors from the Rhizome of Alpinia mutica.
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.
['Malami|Ibrahim|I|', 'Abdul|Ahmad Bustamam|AB|', 'Abdullah|Rasedee|R|', 'Bt Kassim|Nur Kartinee|NK|', 'Waziri|Peter|P|', 'Christopher Etti|Imaobong|I|']
D000244:Adenosine Diphosphate D032429:Alpinia D000970:Antineoplastic Agents D049109:Cell Proliferation D003198:Computer Simulation D004791:Enzyme Inhibitors D044950:Flavanones D005419:Flavonoids D006801:Humans D008024:Ligands D062105:Molecular Docking Simulation D009369:Neoplasms D027343:Rhizome D014541:Uridine Kinase
in silico Alpinia mutica UCK2 flavokawain B alpinetin amino acid active site residues nucleoside analogues