Mvingu Bienvenu Kamalandua, Nsiama Tienabe, Kanga Obed Nsemi, Taba Kalulu Muzele, Kilembe Jason Thambwe, Mputu Jean-Noël Kanyinda, Garifo Sarah, Henoumont Céline, Dibwe Dya Fita, Mbala Blaise Mavinga, Laurent Sophie
Mention Chimie et Industrie, Faculté des Sciences et Technologies, Université de Kinshasa, Kin XI, Kinshasa P.O. Box 190, Democratic Republic of the Congo.
NMR and Molecular Imaging Laboratory, General, Organic and Biomedical Chemistry Unit, University of Mons, 19 Avenue Maistriau, 7000 Mons, Belgium.
Int J Mol Sci. 2025 May 1;26(9):4305. doi: 10.3390/ijms26094305.
Phytochemical investigation and bioactivity evaluation of terpenoids from the species were conducted. The chemical composition of was explored using chemical phytochemical screening techniques and dereplication of C NMR data using MixONat software (v. 1.0.1). Natural products with diverse structural features were identified in the dichloromethane extract of trunk bark. These include monoterpenoids, sesquiterpenoids, diterpenoids, triterpenoids, along with other minor metabolites, such as steroids, saponins, and fatty acids. Further purification of this extract led to the isolation of three major secondary metabolites, acetyl aleuritolic acid, caryophyllene oxide, and phytol. These secondary metabolites were reported for the first time in . The isolated compounds were structurally compared to known anticancer terpenoids previously identified in two other Congolese species. Through molecular docking studies, the predicted binding affinities of the identified compounds were assessed, and possible structure-activity relationships (SAR) were proposed. Two structurally characterized receptors-the human androgen receptor (HAR, PDB ID: 1E3G) and hypoxia-inducible factor 1-alpha (HIF-1α, PDB ID: 3KCX), known for their involvement in cancer-related pathways, were used for molecular docking investigations. Among the tested compounds, , , , and were identified as having strong-to-moderate predicted binding affinities to both protein targets, along with favorable drug-like properties according to the ADMET analysis. This investigation could justify the use of plants in traditional medicine. In addition, our study highlights the potential of the Congolese species as sources of bioactive secondary metabolites.
对该物种的萜类化合物进行了植物化学研究和生物活性评估。使用化学植物化学筛选技术以及MixONat软件（版本1.0.1）对碳核磁共振数据进行去重复，以此探究该物种的化学成分。在树干树皮的二氯甲烷提取物中鉴定出了具有多样结构特征的天然产物。这些包括单萜类、倍半萜类、二萜类、三萜类，以及其他次要代谢产物，如甾体、皂苷和脂肪酸。对该提取物进一步纯化后，分离出了三种主要的次生代谢产物，乙酰齐墩果酸、氧化石竹烯和叶绿醇。这些次生代谢产物在该物种中首次被报道。将分离得到的化合物与先前在另外两种刚果物种中鉴定出的已知抗癌萜类化合物进行了结构比较。通过分子对接研究，评估了所鉴定化合物的预测结合亲和力，并提出了可能的构效关系（SAR）。选择了两种具有结构特征的受体——参与癌症相关途径的人雄激素受体（HAR，PDB编号：1E3G）和缺氧诱导因子1-α（HIF-1α，PDB编号：3KCX）进行分子对接研究。在测试的化合物中，根据ADMET分析，化合物[具体化合物名称未给出]被鉴定为对两种蛋白质靶点都具有强到中等的预测结合亲和力，同时具有良好的类药性质。这项研究可以证明该植物在传统医学中的应用是合理的。此外，我们的研究突出了刚果该物种作为生物活性次生代谢产物来源的潜力。
