Kigelia africana plant is widely used as a herbal remedy in preventing the onset and the treatment of cancer‐related infections. With the increase in the research interest of the plant, the specific chemical compound or metabolite that confers its anticancer properties has not been adequately investigated. The ethyl acetate and butanol fractions of the fruit extracts were evaluated by 2‐(4,5‐dimethylthiazol‐2‐yl)‐3,5‐diphenyl‐2H‐tetrazolium bromide assay against four different cell lines, with the ethyl acetate fraction having inhibition concentration values of 0.53 and 0.42 μM against Hep G2 and HeLa cells, respectively. More than 235 phytoconstituents were profiled using UHPLC‐TOF‐MS, while more than 15 chemical compounds were identified using GC–MS from the fractions. Molecular docking studies revealed that physostigmine, fluazifop, dexamethasone, sulfisomidine, and desmethylmirtazapine could favorably bind at higher binding energies of –8.3, –8.6, –8.2, and –8.1 kcal/mol, respectively, better than camptothecin with a binding energy of –7.9 kcal/mol. The results of this study showed that physostigmine interacted well with topoisomerase IIα and had a high score of pharmacokinetic prediction using absorption, distribution, metabolism, excretion, and toxicity profiles, thereby suggesting that drug design using physostigmine as a base structure could serve as an alternative against the toxic side effects of doxorubicin and camptothecin.

中文翻译：

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UHPLC / GC-TOF-MS代谢组学，MTT分析和分子对接研究表明，毒扁豆碱是一种新的抗癌剂，来自非洲基吉里亚州（Lam。）Benth的乙酸乙酯和丁醇馏分。水果提取物

非洲奇异果该植物被广泛用作预防癌症相关感染的发作和治疗的草药。随着植物研究兴趣的增加，赋予其抗癌特性的特定化合物或代谢物尚未得到充分研究。水果提取物中的乙酸乙酯和丁醇馏分通过2-（4,5-二甲基噻唑-2-基）-3,5-二苯基-2-H-溴化四唑对四种不同的细胞系进行了评估，其中乙酸乙酯馏分具有对Hep G2和HeLa细胞的抑制浓度分别为0.53和0.42μM。使用UHPLC-TOF-MS对超过235种植物成分进行了分析，而使用GC-MS从馏分中鉴定出了超过15种化合物。分子对接研究表明，毒扁豆碱，氟拉西普，地塞米松，硫异iso啶和去甲基米氮平可以分别以–8.3，–8.6，–8.2和–8.1 kcal / mol的较高结合能良好地结合，优于喜树碱的结合能为–7.9 kcal / mol。这项研究的结果表明，毒扁豆碱与拓扑异构酶IIα相互作用良好，并通过吸收，分布，代谢，排泄和毒性概况对药代动力学进行了高分预测，从而表明使用毒扁豆碱作为基本结构的药物设计可以作为替代方案对抗阿霉素和喜树碱的毒副作用。