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Article in Chinese | WPRIM | ID: wpr-846474


Objective: To identify potential SARS-CoV-2 3CL protease inhibitors from the traditional Chinese medicine systems pharmacology database and analysis platform (TCMSP) by molecular docking approach. Methods: To alternate extensive compounds experimental screening processes, a Computer-Aided Drug Design (CADD) based molecular docking technology was performed to explore existing drug repurposing possibilities. Molecular docking model with Schrodinger suit 2018 was used to evaluate the binding abilities between TCMSP 13 143 compounds and SARS-CoV-2 3CL protease receptor-binding domain (PBD ID 6LU7), which involving in mediating viral replication and transcription functions. According to the constructed docking system, potential compounds were screened according to docking score, oral bioavailability (OB), and drug-likeness (DL). At last, a compounds-herb-target organ-function network was constructed. Results: Compared with 6LU7 original ligand docking score (-7.734), a total of 498 compounds were identified with lower docking score against 6LU7 targets. These compounds were further reduced to 60 high-priority compounds, based on OB (more than 30) and DL (more than 0.18). Meanwhile, these 60 compounds were found to interact with the amino acid residues (GLU166, GLY143, ASP187, CYS145, GLN189, LEU141, etc.) which were critically involved in the 6LU7 domain mainly by hydrogen-bonded interaction. The network exploring results revealed that these potential compounds were mainly attributed to Glycyrrhizae Radix et Rhizoma, Mori Cortex, Rhododendron dauricum, Polygoni Cuspidati Rhizoma et Radix, and Plantaginis Herba, etc., which associates with acute lung syndromes induced by SARS-CoV-2, with the effect of clearing heat and removing toxin, relieving cough and dispelling phlegm and lung-draining and relieving asthma. Conclusion: Molecular docking method provides a useful tool for the screening of SARS-CoV-2 3CL protease inhibitors from TCMSP platform.

Article in Chinese | WPRIM | ID: wpr-846394


Objective: To study the anti-fatigue mechanism of Epimedii Folium by network pharmacology. Methods: The main active ingredients of Epimedii Folium and the targets of active ingredients were obtained by TCMSP. The GeneCards was used to predict and screen the anti-fatigue targets. The Cytoscape 3.6.1 software was used to construct the active ingredient-disease-target network. The protein interactions network was constructed using the String database. The GO enrichment and KEGG pathways of the targets were analyzed by using DAVID database. Results: Nine active ingredients were screened from Epimedii Folium, including chrysoeriol, kaempferol, anhydroicaritin, C-homoerythrinan,1,6-didehydro-3,15,16-trimethoxy-,(3.beta.)-, 8-(3-methylbut-2-enyl)-2-phenyl- chromone, luteolin, magnograndiolide, quercetin, 8-isopentenyl-kaempferol, which acted on 31 fatigue targets such as PPARG, GABRA1, CASP3, ICAM1, etc. Biological function analysis showed that the targets of Epimedii Folium included cellular response to hypoxia, regulation of apoptotic, positive regulation of nitric oxide biosynthetic, cellular response to hydrogen peroxide, cellular response to hyperoxia, and negative regulation of lipid storage. Signaling pathway analysis showed that Epimedii Folium exerted the anti-fatigue effect by regulating PI3K-Akt, P53, HIF-1, TNF, FoxO, ErbB, MAPK, and other pathways. Conclusion: This study reflects the characteristics of multi-component, multi-target, and multi-pathway of Epimedii Folium, which provides reference for further research on the mechanism of anti-fatigue effects of Epimedii Folium.

China Pharmacy ; (12): 2632-2638, 2019.
Article in Chinese | WPRIM | ID: wpr-817494


OBECTIVE: To study the mechanism of Wutou decoction in the treatment of osteoarthritis, and to provide a new direction and target for the treatment of osteoarthritis. METHODS: Using oral bioavailability (OB)≥30%, drug like (DL)≥0.18% as index, active components were screened from Wutou decoction by using TCM systematic pharmacological analysis platform (TCMSP), such as Aconitum carmichaelii, Ephedra sinica, Astragalus propinquus, Paeonia tactilora, Glycyrrhiza uralensis. Targets of osteoarthritis were obtained by retrieving therapeutic targets database (TTD) and mining thip data from gene expression database (GEO). Target genes were analyzed by GO and KEGG pathway enrichment analysis were performed by using DAVID database. RESULTS: A total of 30 active components were screened, including quercetin, terpenoids and gardenol; 31 targets related to osteoarthritis were obtained, including β2 adrenergic receptor, arachidonate 5-lipoxygenase and androgen receptor. The biological process of Wutou decoction in treatment of osteoarthritis was mainly related to the IL-1 receptor signal transduction, synergistic activation of peroxidase proliferation activated receptor, signal transduction of tyrosine kinase receptor 2. It mainly regulated tumor necrosis factor signaling pathway, vascular endothelial growth factor signaling pathway, osteoclasts differentiation signaling pathway, nuclear factor κB signaling pathway, Toll-like receptor signaling pathway so as to play a role in the treatment of osteoarthritis. CONCLUSIONS: The study analysis the potential mechanism of Wutou decoction in the treatment of osteoarthritis based on network pharmacology, which can provide reference for further study on the material basis and target of Wutou decoction in the treatment of osteoarthritis.

Article in Chinese | WPRIM | ID: wpr-851936


Objective To investigate the potential molecular functions and the involved signaling network of Heyan®Kuntai Capsules (HYKTc) based on the ingredient-gene targets clustering by means of bioinformatics analysis. Methods The ingredients in HYKTc were obtained by the combination of previous LC-ESI-MS/MS method and searched through Traditional Chinese Medicine System Pharmacology databases. Further the gene ontology (GO) and KEGG enrichment analysis were performed with Database for Annotation, Visualization, and Integrated Discovery (DAVID) tools. Results A total of 29 chemicals were obtained in which 21 chemicals were identified by LC-ESI-MS/MS method. Afterwards, 186 gene targets were acquired in the databases. The HYKTc-gene targets clustering were highly enriched in central nervous system, breast, and ovary. Subsequent GO analysis showed that these gene targets were significantly located in the cytosol, mitochondria and extracellular matrix, mainly functioning as lipase, kinase and oxidoreductase activity. Besides, KEGG results found that these targets were involved in the PI3K-Akt, mTOR, and insulin signaling pathways. Conclusions Using TCM databases searching combined with bioinformatics methods, the potential explanations for the clinical efficiency of HYKTc were proveded for further clinical applications.