Current Computer-Aided Drug DesignCurrent Computer-Aided Drug DesignCurrent Computer-Aided Drug Design1573-40991875-6697Bentham Science64416810.2174/1573409920666230823161355ChemistryResearch ArticleTo Explore the Mechanism of Maiwei Dihuang Decoction in the Treatment of Non-small Cell Lung Cancer based on Network Pharmacology Combined with LC-MSJiangTaoinfo@benthamscience.netLuYanginfo@benthamscience.netYangWanzhiinfo@benthamscience.netXuJinhonginfo@benthamscience.netZhuMingxinginfo@benthamscience.netHuangYonginfo@benthamscience.netBaoFanginfo@benthamscience.netZhengShengqiinfo@benthamscience.netLiYongxiainfo@benthamscience.netDepartment of Pharmacy, Navy Anqing HospitalDepartment of Pharmacy,, Anqing First People's Hospital of Anhui Medical University0105202420559059707012025Copyright ©; 2024, Bentham Science Publishers2024Bentham Science Publishershttps://rjeid.com/1573-4099/article/view/644168

Objective:To explore the mechanism of Maiwei Dihuang decoction in the treatment of non-small cell lung cancer (NSCLC) by using network pharmacology and LC-MS technology.

Methods:The effective components in Maiwei Dihuang decoction were detected by liquid chromatography- mass spectrometry (LC-MS). Use the SuperPred database to collect the relevant targets of the active ingredients of Mai Wei Di Tang, and then collect the relevant targets of nonsmall cell lung cancer from GeneCards, DisgenNET and OMIM databases. On this basis, PPI network construction, GO enrichment analysis and KEGG pathway annotation analysis were carried out for target sites. Finally, AutoDock Vina is used for molecular docking.

Results:We further screened 16 effective Chinese herbal compounds through LC-MS combined with ADME level. On this basis, we obtained 77 core targets through protein interaction network analysis. Through GO, KEGG analysis and molecular docking results, we finally screened out the potential targets of Maiwei Dihuang Decoction for NSCLC: TP53, STAT3, MAPK3.

Conclusion:Maiwei Dihuang decoction may play a role in the treatment of NSCLC by coregulating TP53/STAT3/MAPK3 signal pathway.

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