阐明作为新型治疗药物具有生物活性的白叶蒙迪亚叶提取物的化学特征和分子靶点：体外和计算机模拟分析
Elucidation of chemical profiles and molecular targets of Mondia whitei leave fractions bioactive as novel therapeutics: an in vitro and in silico assay.
作者信息
Onohuean Hope, Onohuean Fanny Eseohe, Igbinoba Sharon Iyobor, Ezeonwumelu Joseph Obiezu Chukwujekwu, Agu Peter Chinedu, Ifie Josiah Eseoghene, Deusdedit Tusubira, Aja Patrick Maduabuchi
机构信息
Biomolecules, Metagenomics, Endocrine, and Tropical Disease Research Group (BMETDREG), Kampala International University Western Campus, Ishaka-Bushenyi, Uganda.
Biopharmaceutics Unit, Department of Pharmacology and Toxicology, Kampala International University Western Campus, Ishaka-Bushenyi, Uganda.
出版信息
J Genet Eng Biotechnol. 2022 Dec 27;20(1):170. doi: 10.1186/s43141-022-00440-2.
BACKGROUND
Mondia whitei root is often used in Africa as a local therapeutic agent for libido enhancement. The fractions of the M. whitei leaves (MWL) lack chemical characterization of their bioactive components and possible molecular targets. We characterized and investigated its molecular target as therapeutic agents in an in vitro and in silico assay. Mineral compositions, antioxidant, and GC-MS characterization were studied. The cytotoxicity effect was measured on HeLa and HT-29 cells by MTT assay. In silico potential inhibitors of Cathepsin B (CathB) as a cancer biomarker were determined.
RESULTS
The flame photometry produced marked Na and K. GC-MS revealed eighteen bioactive components. The fractions (chloroformic 47.00, ethanolic 45.52, and aqueous 40.13) of MWL caused a higher inhibition ratio compared to standards. The MWL showed a significant cytotoxic effect on the treated cell lines at concentrations of 150 and 200 μg/ml and 100, 150, and 200 μg/ml for HT-29 and HeLa cells, respectively. Ten bioactives (MWL 4, 5, 6, 8, 9, 10, 14, 15, 17, and 18) showed potential inhibition of CathB with binding affinities of -4.40 to -8.3 Kcal/Mol. However, MWL 4, 9, 14, and 17 which have higher binding affinities (-6.7, -7.1, -8.2, and -8.3, respectively) than the standard inhibitor (-6.5) were the lead molecules.
CONCLUSION
These chemical profiles and potential molecular targets unraveled in this study propose that MWL has a promising anticancer activity.
背景
蒙氏非洲防己根在非洲常被用作增强性欲的当地治疗剂。蒙氏非洲防己叶提取物（MWL）的生物活性成分及其可能的分子靶点缺乏化学表征。我们在体外和计算机模拟试验中对其作为治疗剂的分子靶点进行了表征和研究。研究了矿物质组成、抗氧化剂和气相色谱 - 质谱表征。通过MTT法测定对HeLa和HT - 29细胞的细胞毒性作用。确定了组织蛋白酶B（CathB）作为癌症生物标志物的计算机模拟潜在抑制剂。
结果
火焰光度法检测出显著的钠和钾。气相色谱 - 质谱分析显示有18种生物活性成分。与标准品相比，MWL的各提取物（氯仿提取物47.00、乙醇提取物45.52和水提取物40.13）具有更高的抑制率。MWL在浓度为150和200μg/ml时对HT - 29细胞系显示出显著的细胞毒性作用，对HeLa细胞在浓度为100、150和200μg/ml时显示出显著细胞毒性作用。十种生物活性成分（MWL 4、5、6、8、9、10、14、15、17和18）对组织蛋白酶B显示出潜在抑制作用，结合亲和力为 - 4.40至 - 8.3千卡/摩尔。然而，结合亲和力高于标准抑制剂（ - 6.5）的MWL 4、9、14和17（分别为 - 6.7、 - 7.1、 - 8.2和 - 8.3）是先导分子。
结论
本研究揭示的这些化学特征和潜在分子靶点表明MWL具有有前景的抗癌活性。
Zotero 插件