Network pharmacology and molecular docking studies on the mechanism of action of moist exposed burn ointment for treatment of diabetic foot ulcer

Zhou, Yu; Li, Yi; Zhang, Tianqi; Luo, Ting; Liu, Ying; Wu, Biaoliang
Graduate School of Youjiang Medical University for Nationalities, No. 2, Chengxiang Road; Department of Nursing, Baise City Maternal and Child Health Hospital, No. 4 Xiangyun Road; Guangxi Database Construction and Application Engineering Research Center for Intracorporal Pharmacochemistry of TCM Affiliated Tooujiang Medical University for Nationalities, No. 2, Chengxiang Road; Department of Endocrinology, Affiliated Hospital of Youjiang Medical University for Nationalities. No. 18, Zhongshan 2 Road, Youjiang District, Baise City, Guangxi Province 533000, China
2024
1596-9827
Cover
摘要

Purpose: To investigate the bioactive components and mechanism of action of moist exposed burn ointment (MEBO) for treatment of diabetic foot ulcers using network pharmacology (NP) and molecular docking technology Methods: Through pharmacology database of traditional Chinese medicine (TCM) systems (TCMSP), analysis platform and symptom mapping (SymMap) database, the bioactive components of MEBO were screened for and protein binding to bioactive components was predicted. Proteins related to Diabetic foot ulcer (DFU) were collected from GeneCards, OMIM, PharmGkb and TTD disease databases. With R language software, the binding proteins of bioactive components of MEBO intersected with the proteins related to occurrence of DFU. Proteins of DFU linked to treatment with MEBO were subjected to analysis using gene ontology (GO) and KEGG with R language software. AutoDock and PyMOL software were employed to dock active components of MEBO and major proteins of DFU. Targeted binding potential of bioactive compounds in MEBO to core proteins of DFU was analyzed. Results: One hundred and five (105) bioactive ingredients and 246 likely therapeutic proteins were obtained. Proteins were mainly involved in biological processes in wound healing, oxidative stress, and lipopolysaccharide. The enriched signaling pathway focused on lipid metabolism and the process of atherosclerosis which involved PI3K and Akt, advanced glycation end-products (AGE)-receptor (RAGE) and mitogen-activated protein kinase (MAPK). The absolute values of these proteins were screened out with a docking score greater than 5 kcal/mol. Conclusion: The biological effects of MEBO are related to multiple proteins and multiple signaling pathways. Therefore, healing effect of MEBO on DFU occurs via multiple pathways. The biological characteristics of MEBO need to be fully elucidated in further studies.

关键词
Content Preview
再生医学汇
AI Research Assistant

您好,我是再生医学汇AI助手

您的专业再生医学研究助理,准备好探索生命科学了