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23 November 2021 : Database Analysis  

[In Press] Network Pharmacology Integrated Molecular Docking Revealed the Mechanism of Jianpi Yiqi Taohua Decoction Against Ulcerative Colitis

Lin Jia1AE, Haiyan Zhou1BCD, Wenhao Li2BCD, Zhantai Lv1AF

DOI: 10.12659/MSM.933537

Med Sci Monit In Press; DOI: 10.12659/MSM.933537  

Available online: 2021-11-23, In Press, Corrected Proof

Publication in the "In-Press" formula aims at speeding up the public availability of the pending manuscript while waiting for the final publication. The assigned DOI number is active and citable. The availability of the article in the Medline, PubMed and PMC databases as well as Web of Science will be obtained after the final publication according to the journal schedule


Jianpi Yiqi Taohua decoction (JYTD) has shown therapeutic effects in ulcerative colitis (UC). However, the pharmacological mechanism of JYTD against UC remains unclear.
Compounds and targets of JYTD and UC-related genes were screened from public databases. Integrated analysis was performed to identify therapeutic targets of UC, followed by functional enrichment analysis. Protein–protein interaction interaction (PPI) and pharmacological networks were then established. Molecular docking was used to validate the affinity of compounds and their targets. Further, the efficacy of JYTD was evaluated by meta-analysis. Relevant studies were searched from 5 databases. Outcomes were complete response rate (CRR) and overall response rate (ORR), and pooled results were estimated by risk ratio (RR) with  corresponding 95% confidence intervals (CIs).
The pharmacological network identified 13 herbal medicines, 28 compounds, 54 targets, and 20 pathways. Stigmasterol, liquiritigenin, and naringenin were potential active compounds, and PRKCA, NFKB1, ESR1, NTRK1, AKT1, PPARG, RXRA, and VDR were hub targets. Pathway analysis revealed that genes were mainly involved in the cellular response to lipids. Molecular docking indicated that AKT1, NFKB1, ESR1, NTRK1, PRKCA, and PPARG exhibited good affinity to 6 key compounds of JYTD. Then, meta-analysis revealed that Tao Hua decoction treatment significantly improved CRR (RR, 1.21; 95% CI, 1.06-1.37; P=0.004) and ORR (RR, 1.16; 95% CI, 1.08-1.24; P<0.001).
JYTD was found to have preventive and therapeutic effects on UC through multiple compounds, targets, and pathways. These findings enhanced our understanding of the potential pharmacological mechanisms of JYTD against UC.

Keywords: Molecular Docking Simulation; Pharmacology; Pediatric Ulcerative Colitis


01 December 2021 : Editorial  

Editorial: SARS-CoV-2 Vaccine Responses and Breakthrough COVID-19

Dinah V. Parums
Scientific Editor, Medical Science Monitor, International Scientific Information, Inc., Melville, NY, USA

DOI: 10.12659/MSM.935624

Med Sci Monit 2021; 27:e935624


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Med Sci Monit In Press; DOI: 10.12659/MSM.934102  

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Alteration of Serum Metabolites in Women of Reproductive Age with Chronic Constipation

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Medical Science Monitor eISSN: 1643-3750
Medical Science Monitor eISSN: 1643-3750