Department of Bio and Brain Engineering, Korea Advanced Institute of Science and Technology (KAIST), 291Daehak-Ro, Daejeon, 34141, South Korea.
Bio-Synergy Research Center, 291Daehak-Ro, Daejeon, 34141, South Korea.
Sci Rep. 2022 Dec 23;12(1):22221. doi: 10.1038/s41598-022-26446-x.
In silico profiling is used in identification of active compounds and guide rational use of traditional medicines. Previous studies on Ethiopian indigenous aloes focused on documentation of phytochemical compositions and traditional uses. In this study, ADMET and drug-likeness properties of phytochemicals from Ethiopian indigenous aloes were evaluated, and pharmacophore-based profiling was done using Discovery Studio to predict therapeutic targets. The targets were examined using KEGG pathway, gene ontology and network analysis. Using random-walk with restart algorithm, network propagation was performed in CODA network to find diseases associated with the targets. As a result, 82 human targets were predicted and found to be involved in several molecular functions and biological processes. The targets also were linked to various cancers and diseases of immune system, metabolism, neurological system, musculoskeletal system, digestive system, hematologic, infectious, mouth and dental, and congenital disorder of metabolism. 207 KEGG pathways were enriched with the targets, and the main pathways were metabolism of steroid hormone biosynthesis, lipid and atherosclerosis, chemical carcinogenesis, and pathways in cancer. In conclusion, in silico target fishing and network analysis revealed therapeutic activities of the phytochemicals, demonstrating that Ethiopian indigenous aloes exhibit polypharmacology effects on numerous genes and signaling pathways linked to many diseases.
计算机预测用于鉴定活性化合物并指导传统药物的合理使用。以前对埃塞俄比亚本土芦荟的研究主要集中在植物化学成分的记录和传统用途上。在这项研究中，评估了来自埃塞俄比亚本土芦荟的植物化学物质的 ADMET 和类药性特性，并使用 Discovery Studio 进行基于药效团的分析，以预测治疗靶点。使用 KEGG 通路、基因本体和网络分析来检查靶点。使用随机游走重新启动算法在 CODA 网络中进行网络传播，以找到与靶点相关的疾病。结果预测了 82 个人类靶点，这些靶点涉及多种分子功能和生物学过程。这些靶点还与各种癌症以及免疫系统、代谢、神经系统、肌肉骨骼系统、消化系统、血液、传染病、口腔和牙科以及先天性代谢紊乱有关的疾病有关。207 个 KEGG 途径与靶点富集有关，主要途径是类固醇激素生物合成、脂质和动脉粥样硬化、化学致癌作用以及癌症途径的代谢。总之，计算机预测靶点和网络分析揭示了植物化学物质的治疗活性，表明埃塞俄比亚本土芦荟对许多与许多疾病相关的基因和信号通路表现出多效性作用。
