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Insights into an NEk2 inhibitory profile of nitidine chloride by molecular docking and biological evaluation
Danni Li1, Jiahao Lu2, Qiying Zhang2
1School of Chemistry and Chemical Engineering, Guangxi Key Laboratory for Polysaccharide Materials and Modifications, Guangxi Minzu University, No.158, Da Xue Xi street, Xixiangtang District, Nanning, 530006, Guangxi, China. lidanni@gxmzu.edu.cn.
Abstract:
Deregulation of NEK2(NIMA-related serine/threonine 2) confers chemotherapeutic resistance to apoptosis and is closely correlated with poor prognosis in hepatocellular carcinoma (HCC). Here, we find that nanoparticles are prepared through hemisynthesis from natural nitidine chloride (NC) with enhanced antitumor activity. Nitidine chloride nanoparticle (TPGS-FA/NC) treatment show good therapy effect in Li-7 hepatocellular carcinoma cells. Additionally, molecular docking technologies are aimed at NEK2 protein (PDB ID: 6SGD) to analyze the detailed binding interactions with the potent target. NC participates in interactions with Asp159 residue. These studies advance the understanding of the modification of nitidine chloride substituent and provide useful drug design information for liver cancer treatment.
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