Department of Pharmacognosy, Faculty of Pharmacy, Ain Shams University, Cairo, Egypt.
Department of Pharmacognosy, Faculty of Pharmacy, Nahda University, Beni-Suef, Egypt.
J Enzyme Inhib Med Chem. 2023 Dec;38(1):2199950. doi: 10.1080/14756366.2023.2199950.
Trypanosomiasis is a protozoan disease transmitted via This study aimed to examine the metabolic profile and anti-trypanosomal effect of methanol extract of leaves. The liquid chromatography-high resolution electrospray ionisation mass spectrometry (LC-HRESIMS) revealed the identification of fifteen compounds of iridoid, flavonoid, lignan, phenolic acid, and alkaloid classes. The extract displayed a promising inhibitory activity against TC 221 with MIC value of 1.90 μg/mL within 72 h. A subsequent in silico analysis of the dereplicated compounds (i.e. inverse docking, molecular dynamic simulation, and absolute binding free energy) suggested both rhodesain and farnesyl diphosphate synthase as probable targets for two compounds among those dereplicated ones in the plant extract (i.e. diphyllin and avacennone B). The absorption, distribution, metabolism, excretion, and toxicity (ADMET) profiling of diphyllin and avacennone were calculated accordingly, where both compounds showed acceptable drug-like properties. This study highlighted the antiparasitic potential of leaves.
锥虫病是一种原生动物疾病，通过 本研究旨在研究 的甲醇提取物的代谢谱和抗锥虫作用。液相色谱-高分辨电喷雾电离质谱（LC-HRESIMS）揭示了鉴定出的十五种化合物属于裂环环烯醚萜、黄酮类、木脂素、酚酸和生物碱类。该提取物在 72 小时内对 TC 221 显示出有希望的抑制活性，MIC 值为 1.90μg/mL。随后对去重复化合物（即反向对接、分子动力学模拟和绝对结合自由能）进行了计算，表明 rhodesain 和法呢基二磷酸合酶可能是植物提取物中两种去重复化合物（即二氢菲和巴西红厚壳素 B）的靶标。相应地计算了二氢菲和巴西红厚壳素 B 的吸收、分布、代谢、排泄和毒性（ADMET）特性，这两种化合物均显示出可接受的类药性。本研究强调了 叶的抗寄生虫潜力。
