Lephatsi Motseoa Mariam, Choene Mpho Susan, Kappo Abidemi Paul, Madala Ntakadzeni Edwin, Tugizimana Fidele
Department of Biochemistry, University of Johannesburg, Auckland Park, Johannesburg 2006, South Africa.
Department of Biochemistry and Microbiology, University of Venda, Thohoyandou 0950, South Africa.
Metabolites. 2023 Oct 23;13(10):1104. doi: 10.3390/metabo13101104.
South Africa is rich in diverse medicinal plants, and it is reported to have over 35% of the global species, many of which are utilized in traditional medicine. Various phytochemical studies have offered valuable insights into the chemistry of plants, hinting at bioactive components that define the medicinal properties of the plant. However, there are still knowledge gaps regarding the size and diversity of the chemical space. As such, continuous efforts are needed to comprehensively characterize the phytochemistry of , which will subsequently contribute to the discovery and exploration of -derived natural products for drug discovery. Thus, reported herein is a computational metabolomics work to comprehensively characterize the metabolic landscape of the medicinal herb , which is less studied. Metabolites were methanol-extracted and analyzed on a liquid chromatography-tandem mass spectrometry (LC-MS/MS) system. Spectral data were mined using molecular networking (MN) strategies. The results revealed that the metabolic map of is chemically diverse, with chemical superclasses that include organic polymers, benzenoids, lipid and lipid-like molecules, alkaloids, and derivatives, phenylpropanoids and polyketides. These results point to a vastly rich chemistry with potential bioactivities, and the latter was demonstrated through computationally assessing the binding of selected metabolites with CDK-2 and CCNB1 anti-cancer targets. Molecular docking results showed that flavonoids (luteolin, dihydroquercetin, and isorhamnetin) and terpenoids (tiliroside and silybin) interact strongly with the CDK-2 and CCNB1 targets. Thus, this work suggests that these flavonoid and terpenoid compounds from are potentially anti-cancer agents through their ability to interact with these proteins involved in cancer pathways and progression. As such, these actionable insights are a necessary step for further exploration and translational studies for -derived compounds for drug discovery.
南非拥有丰富多样的药用植物，据报道其拥有全球超过35%的植物物种，其中许多被用于传统医学。各种植物化学研究为植物的化学性质提供了有价值的见解，暗示了定义植物药用特性的生物活性成分。然而，关于化学空间的大小和多样性仍存在知识空白。因此，需要持续努力全面表征（某种植物，此处原文未明确指出）的植物化学性质，这随后将有助于发现和探索源自（该植物）的天然产物用于药物研发。因此，本文报道了一项计算代谢组学工作，以全面表征这种研究较少的药草（此处原文未明确指出）的代谢景观。代谢物用甲醇提取，并在液相色谱 - 串联质谱（LC-MS/MS）系统上进行分析。使用分子网络（MN）策略挖掘光谱数据。结果表明，（该植物）的代谢图谱在化学上具有多样性，化学超类包括有机聚合物、苯类化合物、脂质和类脂质分子、生物碱及其衍生物、苯丙素类和聚酮类。这些结果表明其具有极其丰富的具有潜在生物活性的化学性质，并且通过计算评估所选代谢物与CDK-2和CCNB1抗癌靶点的结合证明了后者。分子对接结果表明黄酮类化合物（木犀草素、二氢槲皮素和异鼠李素）和萜类化合物（tiliroside和水飞蓟宾）与CDK-2和CCNB1靶点强烈相互作用。因此，这项工作表明，来自（该植物）的这些黄酮类和萜类化合物通过其与参与癌症途径和进展的这些蛋白质相互作用的能力，可能是抗癌剂。因此，这些可操作的见解是进一步探索和转化研究源自（该植物）的化合物用于药物发现的必要步骤。
