Interactions between phenolic constituents of Scutellaria salviifolia and key targets associated with inflammation: network pharmacology, molecular docking analysis and in vitro assays

Author(s):  
Zeynep Dogan ◽  
Vahap Murat Kutluay ◽  
Yasin Genc ◽  
Iclal Saracoglu
2021 ◽  
Vol 2021 ◽  
pp. 1-15
Author(s):  
Dong Zhang ◽  
Lang Guo ◽  
Xiaoting Wu ◽  
Meng Luo ◽  
Xinyi Liang ◽  
...  

The Chinese medicine Qigesan can be used to treat esophageal adenocarcinoma in the Chinese mainland widely, but its mechanism is unclear. In order to investigate the mechanism of Qigesan in the treatment of esophageal adenocarcinoma, the concept of network pharmacology was used in this study. The database named TCMSP was used to identify the active therapeutic components as well as targets of Qigesan. The TTD, OMIM, CTD, DrugBank, and GeneCards database were used to identify genes related to esophageal adenocarcinoma. In STRING database, the potential targets were imported to obtain a PPI network, and then Cytoscape software has been used to analyse the results. Subsequently, important components and targets were simulated by molecular docking. Finally, experiments on the cell have been done to verify well docking targets. A total of 124 effective compounds and 646 corresponding targets were filtered. 1478 genes were found to be related to esophageal adenocarcinoma. 68 genes were identified as potential targets for esophageal adenocarcinoma. Gene Ontology (GO) and Kyoto Encyclopedia of Genes and Genomes (KEGG) analysis of the 68 potential targets indicated that the genes were mainly involved in cell transcription, translation, and apoptosis and mostly expressed in cancer-related pathways. The molecular docking analysis of the hub targets with their corresponding compounds indicated that the well docking targets were AR, ERBB2, and VEGFA. The cell experiments showed that Qigesan can reduce the expression of AR, ERBB2, and VEGFA at transcription and translation level. This network pharmacology study described that the possible targets of Qigesan in treatment of esophageal adenocarcinoma were AR, ERBB2, and VEGFA.


2020 ◽  
Vol 16 (11) ◽  
pp. 949-957
Author(s):  
R Asaithambi ◽  

It is known that α-glucosidase is linked with the antioxidant activity. Therefore, it is of interest to document the in- vitro and molecular docking analysis of chalconeimine derivatives with α-glucosidase (PDB ID: 2ZEO) for further consideration.


PLoS ONE ◽  
2015 ◽  
Vol 10 (5) ◽  
pp. e0126669 ◽  
Author(s):  
Jing Zhou ◽  
Guodi Lu ◽  
Honglan Wang ◽  
Junfeng Zhang ◽  
Jinao Duan ◽  
...  

Molecules ◽  
2020 ◽  
Vol 25 (1) ◽  
pp. 189 ◽  
Author(s):  
Yang Yang ◽  
Chong-Yin Shi ◽  
Jing Xie ◽  
Jia-He Dai ◽  
Shui-Lian He ◽  
...  

Moringa oleifera Lam. (MO) is called the “Miracle Tree” because of its extensive pharmacological activity. In addition to being an important food, it has also been used for a long time in traditional medicine in Asia for the treatment of chronic diseases such as diabetes and obesity. In this study, by constructing a library of MO phytochemical structures and using Discovery Studio software, compounds were subjected to virtual screening and molecular docking experiments related to their inhibition of dipeptidyl peptidase (DPP-IV), an important target for the treatment of type 2 diabetes. After the four-step screening process, involving screening for drug-like compounds, predicting the absorption, distribution, metabolism, excretion, and toxicity (ADME/T) of pharmacokinetic properties, LibDock heatmap matching analysis, and CDOCKER molecular docking analysis, three MO components that were candidate DPP-IV inhibitors were identified and their docking modes were analyzed. In vitro activity verification showed that all three MO components had certain DPP-IV inhibitory activities, of which O-Ethyl-4-[(α-l-rhamnosyloxy)-benzyl] carbamate (compound 1) had the highest activity (half-maximal inhibitory concentration [IC50] = 798 nM). This study provides a reference for exploring the molecular mechanisms underlying the anti-diabetic activity of MO. The obtained DPP-IV inhibitors could be used for structural optimization and in-depth in vivo evaluation.


2020 ◽  
Vol 104 ◽  
pp. 104277
Author(s):  
Maryam Aisyah Abdullah ◽  
Yu-Ri Lee ◽  
Siti Nurulhuda Mastuki ◽  
Sze Wei Leong ◽  
Wan Norhamidah Wan Ibrahim ◽  
...  

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