2. Academic Validation
  3. Insights into an NEk2 inhibitory profile of nitidine chloride by molecular docking and biological evaluation

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

  • BMC Chem. 2022 Oct 9;16(1):75. doi: 10.1186/s13065-022-00870-6.
Danni Li 1,  Jiahao Lu 2,  Qiying Zhang 2,  Yuzhu Zhou 2,  Long Li 2,  Hua Zhu 3,  Tong Li 3
Affiliations

Affiliations

  • 1 School 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.
  • 2 School 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.
  • 3 College of Pharmacy, Guangxi University for Chinese Medicine, No.13, Wu He street, Qingxiu District, Nanning, 530200, Guangxi, China.
PMID: 36210464 DOI: 10.1186/s13065-022-00870-6
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.

Keywords

Li-7 hepatocellular carcinoma cells; MOE molecular docking; NEK2 protein; Nitidine chloride; Nitidine chloride nanoparticle.

Figures
Products