Network Pharmacology and Molecular Docking Approaches to Investigating the Mechanism of Action of Zanthoxylum bungeanum in the Treatment of Oxidative Stress-induced Diseases was written by Zhao, Rong;Zhang, Meng-Meng;Wang, Dan;Peng, Wei;Zhang, Qing;Liu, Jia;Ai, Li;Wu, Chun-Jie. And the article was included in Combinatorial Chemistry & High Throughput Screening in 2021.Synthetic Route of C11H13IN4O4 The following contents are mentioned in the article:
Zanthoxylum bungeanum Maxim., a traditional Chinese herbal medicine, has been reported to possess therapeutic effects on diseases induced by oxidative stress (DOS), such as atherosclerosis and diabetes complication. However, the active components and their related mechanisms are still not systematically reported. The current study was aimed to explore the main active ingredients and their mol. mechanisms of Z. bungeanum for treating DOS using network pharmacol. combined with mol. docking simulation. The active components of Z. bungeanum pericarps, in addition to the interacting targets, were identified from the Traditional Chinese Medicine Systems Pharmacol. (TCMSP) database. These components were filtered using the parameters of oral bioavailability and drug-likeness, and the targets related to DOS were obtained from the Genecards and OMIM database. Furthermore, the overlapping genes were obtained, and a protein-protein interaction was visualized using the STRING database. Next, the Cytoscape software was employed to build a disease/drug/component/target network, Gene Ontol. (GO) and Kyoto Encyclopedia of Genes and Genomes (KEGG) pathway enrichment anal. were performed using R software. Finally, the potential active compounds and their related targets were validated using mol. docking technol. A total of 61 active compounds, 280 intersection genes, and 105 signaling pathways were obtained. Functional enrichment anal. suggested that DOS occurs possibly through the regulation of many biol. pathways, such as AGE-RAGE and HIF-1 signaling pathways. Thirty of the identical target genes showed obvious compact relationships with others in the STRING anal. Three active compounds, quercetin, diosmetin, and beta-sitosterol, interacting with the four key targets, exhibited strong affinities. The findings of this study not only indicate the main mechanisms involving in oxidative stress-induced diseases but also provide the basis for further research on the active components of Z. bungeanum for treating DOS. This study involved multiple reactions and reactants, such as (2R,3R,4S,5R)-2-(4-Amino-5-iodo-7H-pyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol (cas: 24386-93-4Synthetic Route of C11H13IN4O4).
(2R,3R,4S,5R)-2-(4-Amino-5-iodo-7H-pyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol (cas: 24386-93-4) belongs to tetrahydrofuran derivatives. THF (Tetrahydrofuran) is a stable compound with relatively low boiling point and excellent solvency. Commercial tetrahydrofuran contains substantial water that must be removed for sensitive operations, e.g. those involving organometallic compounds. Although tetrahydrofuran is traditionally dried by distillation from an aggressive desiccant, molecular sieves are superior.Synthetic Route of C11H13IN4O4
Referemce:
Tetrahydrofuran – Wikipedia,
Tetrahydrofuran | (CH2)3CH2O – PubChem