Abstract

The current biologically guided study aimed the in vitro investigation of cytotoxic activity, identification of the phytochemical content of Moluccella laevis L. aerial parts and supporting this activity by a molecular docking study. Aqueous fraction demonstrated the most potent cytotoxic effect against CACO-2 with IC₅₀ = 0.067 ± 0.01 μg/mL. Furthermore, EtOAc fraction showed a remarkable cytotoxic activity against MCF-7 cell line with IC₅₀ = 0.35 ± 0.02 μg/mL. Consequently, total ethanolic extract (TEE) and its fractions were subjected to LC-HR-ESI-MS metabolic profiling to discover the constituents that possibly underlie their cytotoxicity. Twenty compounds were tentatively identified from metabolic analysis. Furthermore, eight compounds were isolated. In silico docking study revealed that stachydrine is more likely to account for the antiproliferative activity of both EtOAc and aqueous fractions, probably via its moderate inhibition of receptor tyrosine kinases.

摘要

目前的生物学指导研究旨在体外研究细胞毒活性，鉴定Moluccella laevis L.地上部分的植物化学成分，并通过分子对接研究支持这一活动。含水部分对 CACO-2 表现出最有效的细胞毒性作用，IC ₅₀  = 0.067 ± 0.01 μg/mL。此外，EtOAc 组分对 MCF-7 细胞系显示出显着的细胞毒活性，IC ₅₀ = 0.35 ± 0.02 μg/mL。因此，对总乙醇提取物 (TEE) 及其馏分进行 LC-HR-ESI-MS 代谢分析，以发现可能构成其细胞毒性的成分。从代谢分析中初步鉴定了 20 种化合物。此外，分离出八种化合物。计算机对接研究表明，水苏碱更可能解释 EtOAc 和水性组分的抗增殖活性，可能是通过其对受体酪氨酸激酶的适度抑制。