Ayele Tamrat Tesfaye, Gurmessa Getahun Tadesse, Abdissa Zelalem, Melaku Yadessa, Garg Ankita, Bedane Kibrom Gebreheiwot, Abdissa Negera
Department of Chemistry, College of Natural and Computational Sciences, Wallaga University, Nekemte, Ethiopia.
Department of Applied Chemistry, School of Applied Natural Science, Adama Science and Technology University, Adama, Ethiopia.
Z Naturforsch C J Biosci. 2022 Nov 11;78(5-6):217-227. doi: 10.1515/znc-2022-0154. Print 2023 May 25.
is a medicinal plant widely used to treat oral pathogens, gonorrhea, fever, analgesics, asthma, joint pains, pneumonia, and intestinal worms in Ethiopia. Anticipated by these claims, column chromatographic separation of the roots extract of . led to the isolation of eight alkaloids (1-8). The structures of the isolated compounds were identified based on their NMR (1D and 2D) spectral data analysis and comparison with reported literature data. molecular docking analysis of the isolated compounds were performed against DNA Gyrase (PDB ID: 2XCT) and human topoisomerase IIβ DNA (PDB ID: 3QX3) by using AutoDock Vina. ADMET analysis were performed by SwissADME, PreADMET, and OSIRIS Property predictions. The study revealed that the isolated compounds exhibited promising binding affinity to DNA gyrase, especially with compound 5 forms a stable drug-protein complex. Whereas the ADME and drug-likeness analysis revealed that compound 5 is less absorbed from the gastrointestinal tract, crossblood brain barrier and a P-glycoprotein substrate. This indicated that compound 5 could be a good candidate as anticancer agent provided that analysis done for more confirmation.
是一种药用植物，在埃塞俄比亚被广泛用于治疗口腔病原体、淋病、发烧、止痛、哮喘、关节疼痛、肺炎和肠道寄生虫。基于这些说法，对……的根提取物进行柱色谱分离，得到了八种生物碱（1 - 8）。通过对分离出的化合物的核磁共振（1D和2D）光谱数据分析，并与已报道的文献数据进行比较，确定了其结构。使用AutoDock Vina对分离出的化合物针对DNA解旋酶（PDB ID：2XCT）和人类拓扑异构酶IIβ DNA（PDB ID：3QX3）进行了分子对接分析。通过SwissADME、PreADMET和OSIRIS属性预测进行了ADMET分析。研究表明，分离出的化合物对DNA解旋酶表现出有前景的结合亲和力，尤其是化合物5形成了稳定的药物 - 蛋白质复合物。而ADME和类药分析表明，化合物5从胃肠道吸收较少，难以穿过血脑屏障，并且是一种P - 糖蛋白底物。这表明，如果进行更多分析以进一步确认，化合物5可能是一种很好的抗癌剂候选物。
