Exploring the Molecular Mechanism of Action of rhein for the Treatment of chronic kidney disease, Using Literature review, NetworkPharmacology and Molecular Docking

Author:

Wu Xiaoxiao1,Peng Li1,Cheng LiangHua1,Wang Fan1,Liu Meiyou1,Wang Jingwen1,Jia Yanyan1

Affiliation:

1. Xijing Hospital

Abstract

Abstract

Purpose To predict the possible mechanism of rhein in the treatment of chronic kidney disease (CKD) through literature review, network pharmacology and molecular docking. Methods Databases including PubMed, Web of Science and CNKI were searched the article about the mechanisms of rhein in treating CKD. The related targets of rhein were obtained from the Traditional Chinese Medicine Systems Pharmacology, SwissTargetPrediction and BATMAN-TCM database. And the tumor-related targets were screened out from GeneCards, Online Mendelian Inheritance in Man (OMIM) and therapeutic target database (TTD) databases. The common targets of rhein and CKD via the Venn diagram. The protein interactions network was constructed using the STRING database. The hub genes of rhein against CKD were constructed by using Cytoscape 3.6.0 software. GO and KEGG pathways involved in the targets were analyzed by using the DAVID database. Autodock Vina software was used to verify the molecular docking of rhein and 5 key targets. Results Literature review showed that the signaling pathways of rhein against CKD were Klotho, STAT3, BMP7, TLR4, TRK, NF-ƙB, SHH-Gli1-Snail, ROS/Akt, MMP-9/TIMP-1, PPAR–α–CPT1A, SIRT3/FOXO3a, SirT1/STAT3/Twist1, AMPK/mTOR, TGF-β1/α-SMA, lincRNA-Cox2/miR-150-5p/STAT1.In the BATMAN-TCM database, the rhein enrichment analysis pathways were PPAR, Jak-STAT, VEGF, p53, NF-kappa B, HIF-1, TNF and AMPK. The PPI network revealed that ALB, MPP9, CASP3, IL1B, PTGS2, ICAM1, AKT1, MPP2, PPARG and SERPINE1 were the ten most relevant targets. GO and KEGG analysis showed that rhein and CKD were regulating 8 important signaling pathways in 3 biological processes. According to the results of molecular docking, the rhein binding with PTGS2 showed the highest binding energy (− 9.6 kcal/mol). Conclusions Literature review, network pharmacology and molecular docking predicate the possible mechanisms of rhein in treating CKD, and provided a new direction for the development of new drugs for the treatment of CKD.

Publisher

Springer Science and Business Media LLC

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