Molecular docking study of

Da Man; Minghui Bai; Qier MU; Gejile HU; Busong Xiu; Muqile TE

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Molecular docking study of "detoxification" mechanism of Chebulae fructus- Margarita intervention in stroke

VernacularTitle:诃子-珍珠干预脑卒中"解毒"机制分子对接研究
Author: Da MAN ; Minghui BAI ; Qier MU ; Gejile HU ; Busong XIU ; Muqile TE
From: International Journal of Traditional Chinese Medicine 2021;43(2):168-174
CountryChina
Language:Chinese
Abstract: Objective:To analyze the material basis, target and pathway of Chebulae fructus and Margarita in Mongolian medicine Garidi-13 Pill on stroke with the method of network pharmacology and molecular docking technology, so as to better understand its "detoxification" mechanism. Methods:TCMIP and BATMAN-TCM were used to predict the target of Chebulae fructus and Margarita composition, and GeneCards were used to search for the target of stroke. The overlapping targets of the two platforms were imported into the Metascape software for GO biological analysis and KEGG pathway analysis. The molecular docking of key molecules and targets was carried out with LEDOCK. Results:A total of 22 active components were collected and 217 targets related to stroke were predicted. Among them, 1-O-galloyl-glucose, cuprum, ellagicacid, arjungenin and corilagin were the key substances playing the role of "detoxification" of the Chebulae fructus and Margarita; IL6, TNF, HSP90AA1, PTGS2, CASP3, NR1I2, VKORC1 and ATP1A1 were the key targets playing the role of "detoxification" . These targets were significantly enriched in cell response, humoral level regulation, hemostasis, response to steroid hormones, steroid metabolism, coagulation and other biological processes, as well as nitrogen metabolism, IL-17 signaling pathway and other pathways. Molecular docking verified the accuracy of previous prediction results from computer simulation level. Conclusion:The process of Chebulae fructus and Margarita intervening strok is closely related to the elimination of harmful metabolites and calmingthe inflammatory reaction, which was not only consistent with the modern medicine on the pathological process of stroke, but also consistent with the interpretation of "evil and poison" with Mongolian medicine theory.