School of Chemistry and Chemical Engineering, Guangxi University, Nanning 530004, China.
Medicinal College, Guangxi University, Nanning 530004, China.
Molecules. 2017 Nov 14;22(11):1967. doi: 10.3390/molecules22111967.
Using sophoridine and chalcone as the lead compounds, a series of novel α, β-unsaturated sophoridinic derivatives were designed, synthesized, and evaluated for their in vitro cytotoxicity. Structure-activity relationship (SAR) analysis indicated that introduction of α, β-unsaturated ketone moiety and heterocyclic group might significantly enhance anticancer activity. Among the compounds, and exhibited potential effects against HepG-2 and CNE-2 human cancer cell lines. Furthermore, molecular docking studies were performed to understand possible docking sites of the molecules on the target proteins and the mode of binding. This work provides a theoretical basis for structural optimizations and exploring anticancer pathways of this kind of compound.
以槐定碱和查尔酮为先导化合物，设计、合成了一系列新型的α,β-不饱和槐定碱衍生物，并对其体外细胞毒性进行了评价。构效关系（SAR）分析表明，引入α,β-不饱和酮和杂环基团可能显著提高抗癌活性。在这些化合物中，和对 HepG-2 和 CNE-2 人癌细胞系表现出潜在的作用。此外，还进行了分子对接研究，以了解分子在靶蛋白上的可能结合位点和结合方式。这项工作为这类化合物的结构优化和探索抗癌途径提供了理论基础。
