Insights into an NEk2 inhibitory profile of nitidine chloride by molecular docking and biological evaluation

Author:

Li Danni,Lu Jiahao,Zhang Qiying,Zhou Yuzhu,Li Long,Zhu Hua,Li Tong

Abstract

AbstractDeregulation 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.

Funder

Guangxi Natural Science Foundation

Guangxi Key Laboratory of Zhuang and Yao Ethnic Medicine

Collaborative Innovation Center of Zhuang and Yao EthnicMedicine

Publisher

Springer Science and Business Media LLC

Subject

General Chemistry

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