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葫芦烷型三萜类化合物对枸杞中2型糖尿病调控的综合研究:来自网络药理学、分子对接和动力学的见解

Comprehensive Studies on the Regulation of Type 2 Diabetes by Cucurbitane-Type Triterpenoids in L.: Insights from Network Pharmacology and Molecular Docking and Dynamics.

作者信息

Niu Yang, Li Peihang, Pang Zongran

机构信息

Key Laboratory of Ethnic Medicine in Ministry of Education, School of Pharmacy, Minzu University of China, Beijing 100081, China.

出版信息

Pharmaceuticals (Basel). 2025 Mar 27;18(4):474. doi: 10.3390/ph18040474.


DOI:10.3390/ph18040474
PMID:40283911
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC12030615/
Abstract

L. (), a widely cultivated and frequently consumed medicinal plant, is utilized in traditional medicine. Cucurbitane-type triterpenoids, significant saponin components of , exhibit hypoglycemic effects; however, the underlying mechanisms remain unclear. This study utilized comprehensive network pharmacology to identify potential components of cucurbitane-type triterpenoids that may influence type 2 diabetes mellitus (T2DM). Additionally, molecular docking and molecular dynamics studies were performed to assess the stability of the interactions between the selected components and key targets. In total, 22 candidate active components of cucurbitane-type triterpenoids and 1165 disease targets for T2DM were identified through database screening. Molecular docking and molecular dynamics simulations were conducted for five key components (Kuguacin J, 25-O-methylkaravilagenin D, Momordicine I, momordic acid, and Kuguacin S) and three key targets (AKT1, IL6, and SRC), and the results demonstrated stable binding. The experimental results indicate that the interactions between momordic acid-AKT1 and momordic acid-IL6 are stable. Momordic acid may play a crucial role in 's regulation of T2DM, and AKT1 and IL6 seem to be key targets for the therapeutic action of in managing T2DM.

摘要

罗汉果(L.)是一种广泛种植且经常食用的药用植物,在传统医学中被使用。葫芦烷型三萜类化合物是罗汉果的重要皂苷成分,具有降血糖作用;然而,其潜在机制仍不清楚。本研究利用综合网络药理学来确定可能影响2型糖尿病(T2DM)的葫芦烷型三萜类化合物的潜在成分。此外,还进行了分子对接和分子动力学研究,以评估所选成分与关键靶点之间相互作用的稳定性。通过数据库筛选,共确定了22种葫芦烷型三萜类化合物的候选活性成分和1165个T2DM的疾病靶点。对五个关键成分(罗汉果甜素J、25-O-甲基卡拉维拉苷元D、罗汉果皂苷I、罗汉果甜素和罗汉果皂苷S)和三个关键靶点(AKT1、IL6和SRC)进行了分子对接和分子动力学模拟,结果表明结合稳定。实验结果表明,罗汉果甜素- AKT1和罗汉果甜素- IL6之间的相互作用是稳定的。罗汉果甜素可能在罗汉果调节T2DM中起关键作用,AKT1和IL6似乎是罗汉果治疗T2DM作用的关键靶点。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/b5d6/12030615/38935e63b921/pharmaceuticals-18-00474-g005.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/b5d6/12030615/59f0459e1303/pharmaceuticals-18-00474-g001.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/b5d6/12030615/f870876c1b0c/pharmaceuticals-18-00474-g002.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/b5d6/12030615/5984c480bab6/pharmaceuticals-18-00474-g003.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/b5d6/12030615/518b44524e04/pharmaceuticals-18-00474-g004.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/b5d6/12030615/38935e63b921/pharmaceuticals-18-00474-g005.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/b5d6/12030615/59f0459e1303/pharmaceuticals-18-00474-g001.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/b5d6/12030615/f870876c1b0c/pharmaceuticals-18-00474-g002.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/b5d6/12030615/5984c480bab6/pharmaceuticals-18-00474-g003.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/b5d6/12030615/518b44524e04/pharmaceuticals-18-00474-g004.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/b5d6/12030615/38935e63b921/pharmaceuticals-18-00474-g005.jpg

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本文引用的文献

[1]
The Impact of Temperature and Pressure on the Structural Stability of Solvated Solid-State Conformations of Silk Fibroins: Insights from Molecular Dynamics Simulations.

Materials (Basel). 2024-11-21

[2]
Therapeutic Potential of Momordicine I from : Cardiovascular Benefits and Mechanisms.

Int J Mol Sci. 2024-9-29

[3]
Identification of Bioactive Substances Derived from the Probiotic-Induced Bioconversion of Pers. Leaf Extract That Have Beneficial Effects on Diabetes and Obesity.

Microorganisms. 2024-9-6

[4]
Major Bitter-Tasting Compounds from the Dichloromethane Fraction of Bitter Gourd (Fruit of L.) Extract and Their Precursors.

J Agric Food Chem. 2024-10-9

[5]
The Potential Mechanisms of Catechins in Tea for Anti-Hypertension: An Integration of Network Pharmacology, Molecular Docking, and Molecular Dynamics Simulation.

Foods. 2024-8-26

[6]
Analysis of the anti-Alzheimer potential of bioactive compounds from DC. peel, leaf, and essential oil by network pharmacology.

Heliyon. 2024-6-26

[7]
Applying Network Pharmacology and Molecular Docking in the Screening for Molecular Mechanisms of Ampalaya ( L.) and Banaba ( L.) against Type 2 Diabetes Mellitus.

Acta Med Philipp. 2024-5-15

[8]
The PI3K/Akt signaling axis and type 2 diabetes mellitus (T2DM): From mechanistic insights into possible therapeutic targets.

Cell Biol Int. 2024-8

[9]
Exploration of Pharmacological Mechanisms of Dapagliflozin against Type 2 Diabetes Mellitus through PI3K-Akt Signaling Pathway based on Network Pharmacology Analysis and Deep Learning Technology.

Curr Comput Aided Drug Des. 2025

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Nucleic Acids Res. 2024-1-5

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