结合网络药理学、分子对接、实验验证等方法,分离植物化学物质,探索多利昌酮治疗慢性支气管炎的作用机制。

IF 3.1 3区 生物学 Q1 Agricultural and Biological Sciences
Dang-Khoa Nguyen, Ta-Wei Liu, Man-Hsiu Chu, Quoc-Dung Tran Huynh, Truc-Ly Thi Duong, Thuy-Tien Thi Phan, Duyen Thi My Huynh, Yun-Han Wang, Shu-Mei Wang, Su-Jung Hsu, Ching-Kuo Lee
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引用次数: 0

摘要

背景:spathacea (D. spathacea)是越南和印度用于治疗慢性支气管炎(CB)的传统药物。然而,该物种的植物化学物质和潜在机制尚未完全阐明。因此,本研究旨在通过网络药理学分离和阐明spathacea的植物化学成分,阐明其潜在的分子机制和治疗CB的关键靶点,并通过分子对接和实验方法验证这些发现。结果:从乙酸乙酯提取物中分离到β -谷甾醇、6-O-反式对香豆醇、6-O-[(E)-4-甲氧基肉桂基]梓醇3个化合物,其中β -谷甾醇为首次报道。将本研究鉴定的植物化学成分与文献报道的植物化学成分进行比较,得到59个化合物,筛选出30个生物活性化合物。其中,木犀草素被预测与最多数量的cb相关蛋白相互作用。利用GeneCards和DrugBank数据库,鉴定出66个spathacea和CB之间的交叉靶基因。蛋白-蛋白相互作用分析确定了核心靶点,包括TNF、AKT1、SRC、EGFR、IL2、MMP-9、HSP90AA1和PTGS2。KEGG富集分析表明,该物种通过调节多种生物过程和途径发挥其对炭黑的治疗作用。值得注意的是,前三个靶基因ptgs2、TNF和mmp -9在TNF和IL-17信号通路中富集。计算对接表明,PTGS2、TNF和MMP-9可以结合到spathacea的所有关键生物活性化合物上。实验验证,乙醇提取物对LPS诱导的一氧化氮产生有抑制作用,IC50值为25.34 μg/mL。在100 μg/mL浓度下,乙醇提取物能有效抑制TNF-α、IL-1β细胞因子的产生,抑制率分别为71.67%、90.22%。结论:本研究系统探讨了spathacea治疗慢性支气管炎的植物成分、核心靶基因及关键机制。它强调了该物种在CB治疗中调节TNF和IL-17信号通路中的作用。本研究结果提示spathacea对慢性支气管炎具有明显的抗炎作用,为进一步研究慢性支气管炎提供了有力的科学依据和新的见解。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
Isolation of phytochemicals and exploration the mechanism of Dolichandrone spathacea in the treatment of chronic bronchitis by integrating network pharmacology, molecular docking, and experimental validation.

Background: Dolichandrone spathacea (D. spathacea) is a traditional medicine used to treat chronic bronchitis (CB) in Vietnam and India. However, phytochemicals and potential mechanisms of this species against CB have not been fully illuminated. Therefore, this study aimed to isolate and elucidate the phytochemicals of D. spathacea, clarify its potential molecular mechanisms and key therapeutic targets in treating CB through network pharmacology and validate these findings using molecular docking, and experimental approaches.

Results: Three compounds, beta-sitosterol, 6-O-trans-p-coumaroyl ajugol, 6-O-[(E)-4-methoxycinnamoyl] catalpol were isolated from the EtOAc fraction, with beta-sitosterol being reported for the first time of this species. After combining the phytochemicals of this species identified in this study with those reported in the literature references, 59 compounds were obtained, and 30 bioactive compounds were screened. Among these, luteolin was predicted to interact with the highest number of CB-related proteins. Using the GeneCards and DrugBank databases, 66 intersecting target genes were identified between D. spathacea and CB. The protein-protein interaction analysis identified core targets, including TNF, AKT1, SRC, EGFR, IL2, MMP-9, HSP90AA1, and PTGS2. The KEGG enrichment analyses suggested that this species exerts its therapeutic effects on CB by modulating various biological processes and pathways. Notably, the top three target genes-PTGS2, TNF, and MMP-9-were enriched in the TNF and IL-17 signaling pathways. The computational docking suggested that PTGS2, TNF, and MMP-9 could bind to all key bioactive compounds of D. spathacea. The experimental validation revealed that ethanol extract inhibited nitric oxide production induced by LPS, with an IC50 value of 25.34 μg/mL. At the concentration of 100 μg/mL, the ethanol extract effectively inhibited the production of TNF-α, IL-1β cytokine, with inhibition rates of 71.67%, and 90.22%, respectively.

Conclusion: This study systematically investigated the phytoconstituents, core target genes, and key mechanisms of D. spathacea in the treatment of chronic bronchitis. It highlights the role of this species in modulating the TNF and IL-17 signaling pathways in CB therapy. The findings suggest that D. spathacea exhibits significant anti-inflammatory effects on CB, providing robust scientific evidence and novel insights for further research on chronic bronchitis.

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来源期刊
Botanical Studies
Botanical Studies 生物-植物科学
CiteScore
5.50
自引率
2.90%
发文量
32
审稿时长
2.4 months
期刊介绍: Botanical Studies is an open access journal that encompasses all aspects of botany, including but not limited to taxonomy, morphology, development, genetics, evolution, reproduction, systematics, and biodiversity of all plant groups, algae, and fungi. The journal is affiliated with the Institute of Plant and Microbial Biology, Academia Sinica, Taiwan.
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