• 文献检索
  • 文档翻译
  • 深度研究
  • 学术资讯
  • Suppr Zotero 插件Zotero 插件
  • 邀请有礼
  • 套餐&价格
  • 历史记录
应用&插件
Suppr Zotero 插件Zotero 插件浏览器插件Mac 客户端Windows 客户端微信小程序
定价
高级版会员购买积分包购买API积分包
服务
文献检索文档翻译深度研究API 文档MCP 服务
关于我们
关于 Suppr公司介绍联系我们用户协议隐私条款
关注我们

Suppr 超能文献

核心技术专利：CN118964589B侵权必究
粤ICP备2023148730 号-1Suppr @ 2026

文献检索

告别复杂PubMed语法，用中文像聊天一样搜索，搜遍4000万医学文献。AI智能推荐，让科研检索更轻松。

立即免费搜索

文件翻译

保留排版，准确专业，支持PDF/Word/PPT等文件格式，支持 12+语言互译。

免费翻译文档

深度研究

AI帮你快速写综述，25分钟生成高质量综述，智能提取关键信息，辅助科研写作。

立即免费体验

阐明精油对非小细胞肺癌的抗癌潜力：一种涉及气相色谱-质谱分析、网络药理学和分子动力学模拟的多方面方法。

Elucidating the anti-cancer potential of essential oil against non-small cell lung cancer: A multifaceted approach involving GC-MS profiling, network pharmacology, and molecular dynamics simulations.

作者信息

Mohanty Debajani, Padhee Sucheesmita, Priyadarshini Arpita, Champati Bibhuti Bhusan, Das Prabhat Kumar, Jena Sudipta, Sahoo Ambika, Chandra Panda Pratap, Nayak Sanghamitra, Ray Asit

机构信息

Centre for Biotechnology, Siksha 'O' Anusandhan (Deemed to be University), Kalinga Nagar, Bhubaneswar, 751003, India.

出版信息

Heliyon. 2024 Mar 16;10(6):e28026. doi: 10.1016/j.heliyon.2024.e28026. eCollection 2024 Mar 30.

DOI:10.1016/j.heliyon.2024.e28026
PMID:38533033
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC10963383/
Abstract

(Buch.-Ham.) T.Nees & Eberm., or Indian Bay Leaf, is a well-known traditional ayurvedic medicine used to treat various ailments. However, the molecular mechanism of action of essential oil (CTEO) against non-small cell lung cancer (NSCLC) remains elusive. The present study aims to decipher the molecular targets and mechanism of CTEO in treating NSCLC. GC-MS analysis detected 49 constituents; 44 successfully passed the drug-likeness screening and were identified as active compounds. A total of 3961 CTEO targets and 4588 anti-NSCLC-related targets were acquired. JUN, P53, IL6, MAPK3, HIF1A, and CASP3 were determined as hub genes, while cinnamaldehyde, ethyl cinnamate and acetophenone were identified as core compounds. Enrichment analysis revealed that targets were mainly involved in apoptosis, TNF, IL17, pathways in cancer and MAPK signalling pathways. mRNA expression, pathological stage, survival analysis, immune infiltrate correlation and genetic alteration analysis of the core hub genes were carried out. Kaplan-Meier overall survival (OS) curve revealed that HIF1A and CASP3 are linked to worse overall survival in Lung Adenocarcinoma (LUAD) cancer patients compared to normal patients. Ethyl cinnamate and cinnamaldehyde showed high binding energy with the MAPK3 and formed stable interactions with MAPK3 during the molecular dynamic simulations for 100 ns. The MM/PBSA analysis revealed that van der Waals (VdW) contributions predominantly account for a significant portion of the compound interactions within the binding pocket of MAPK3. Density functional theory analysis showed cinnamaldehyde as the most reactive and least stable compound. CTEO exhibited selective cytotoxicity by inhibiting the proliferation of A549 cells while sparing normal HEK293 cells. CTEO triggered apoptosis by arresting the cell cycle, increasing ROS accumulation, causing mitochondrial depolarisation, and elevating caspase-3, caspase-8 and caspase-9 levels in A549 cells. The above study provides insights into the pharmacological mechanisms of action of essential oil against non-small cell lung cancer treatment, suggesting its potential as an adjuvant therapy.

摘要

（布赫 - 哈姆）印度月桂叶，即尼尔氏印度月桂叶（T. Nees & Eberm.），是一种用于治疗多种疾病的著名传统阿育吠陀药物。然而，桂皮精油（CTEO）抗非小细胞肺癌（NSCLC）的分子作用机制仍不清楚。本研究旨在破解CTEO治疗NSCLC的分子靶点和机制。气相色谱 - 质谱联用（GC - MS）分析检测到49种成分；其中44种成功通过类药性筛选并被鉴定为活性化合物。共获得3961个CTEO靶点和4588个抗NSCLC相关靶点。JUN、P53、IL6、MAPK3、HIF1A和CASP3被确定为枢纽基因，而肉桂醛、肉桂酸乙酯和苯乙酮被鉴定为核心化合物。富集分析表明，靶点主要参与细胞凋亡、肿瘤坏死因子（TNF）、白细胞介素17（IL17）、癌症相关通路和丝裂原活化蛋白激酶（MAPK）信号通路。对核心枢纽基因进行了mRNA表达、病理分期、生存分析、免疫浸润相关性和基因改变分析。卡普兰 - 迈耶总生存（OS）曲线显示，与正常患者相比，HIF1A和CASP3与肺腺癌（LUAD）患者较差的总生存相关。在100纳秒的分子动力学模拟过程中，肉桂酸乙酯和肉桂醛与MAPK3显示出高结合能并与MAPK3形成稳定相互作用。分子力学/泊松 - 玻尔兹曼表面积（MM/PBSA）分析表明，范德华力（VdW）贡献主要占MAPK3结合口袋内化合物相互作用的很大一部分。密度泛函理论分析表明肉桂醛是反应性最强且最不稳定的化合物。CTEO通过抑制A549细胞增殖而对正常HEK293细胞无影响，从而表现出选择性细胞毒性。CTEO通过使细胞周期停滞、增加活性氧（ROS）积累、导致线粒体去极化以及提高A549细胞中半胱天冬酶 - 3、半胱天冬酶 - 8和半胱天冬酶 - 9水平来触发细胞凋亡。上述研究为桂皮精油抗非小细胞肺癌治疗的药理作用机制提供了见解，表明其作为辅助治疗的潜力。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/b1b2/10963383/8bc660d2c9a4/gr11.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/b1b2/10963383/68a5a549c12c/ga1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/b1b2/10963383/06692279ba10/gr1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/b1b2/10963383/165511ae2ad4/gr2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/b1b2/10963383/4e08d48056a2/gr3.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/b1b2/10963383/678b69983d66/gr4.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/b1b2/10963383/cb9373c7a01f/gr5.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/b1b2/10963383/77703e465a08/gr6.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/b1b2/10963383/5a0e1273b7b1/gr7.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/b1b2/10963383/d4b5432bdeb8/gr8.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/b1b2/10963383/1f00eb0d4d92/gr9.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/b1b2/10963383/928c63f7d974/gr10.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/b1b2/10963383/8bc660d2c9a4/gr11.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/b1b2/10963383/68a5a549c12c/ga1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/b1b2/10963383/06692279ba10/gr1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/b1b2/10963383/165511ae2ad4/gr2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/b1b2/10963383/4e08d48056a2/gr3.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/b1b2/10963383/678b69983d66/gr4.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/b1b2/10963383/cb9373c7a01f/gr5.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/b1b2/10963383/77703e465a08/gr6.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/b1b2/10963383/5a0e1273b7b1/gr7.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/b1b2/10963383/d4b5432bdeb8/gr8.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/b1b2/10963383/1f00eb0d4d92/gr9.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/b1b2/10963383/928c63f7d974/gr10.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/b1b2/10963383/8bc660d2c9a4/gr11.jpg

相似文献

1
Elucidating the anti-cancer potential of essential oil against non-small cell lung cancer: A multifaceted approach involving GC-MS profiling, network pharmacology, and molecular dynamics simulations.阐明精油对非小细胞肺癌的抗癌潜力：一种涉及气相色谱-质谱分析、网络药理学和分子动力学模拟的多方面方法。
Heliyon. 2024 Mar 16;10(6):e28026. doi: 10.1016/j.heliyon.2024.e28026. eCollection 2024 Mar 30.
2
Exploration of Pharmacological Mechanism of Essential Oil in Treating Inflammation based on Network Pharmacology, Molecular Modelling, and Experimental Validation.基于网络药理学、分子对接和实验验证探讨精油治疗炎症的作用机制
Curr Pharm Des. 2024;30(37):2959-2977. doi: 10.2174/0113816128342075240816104654.
3
Preparation and characterization of a novel nanoemulsion consisting of chitosan and Cinnamomum tamala essential oil and its effect on shelf-life lengthening of stored millets.新型纳米乳液的制备及特性研究——壳聚糖和肉桂精油复合乳液及其对小米贮藏期延长的影响。
Pestic Biochem Physiol. 2022 Oct;187:105214. doi: 10.1016/j.pestbp.2022.105214. Epub 2022 Aug 30.
4
Antidiabetic and Antioxidant Activities of Indian Bay Leaf (Cinnamomum tamala (Buch.-Ham.) T. Nees & Eberm.) Essential Oils Collected from Meghalaya.印度香叶（Cinnamomum tamala（Buch.-Ham.）T. Nees & Eberm.）精油的抗糖尿病和抗氧化活性，该精油来自梅加拉亚邦。
Chem Biodivers. 2024 Nov;21(11):e202400879. doi: 10.1002/cbdv.202400879. Epub 2024 Sep 16.
5
Direct analysis in real time by mass spectrometric technique for determining the variation in metabolite profiles of Cinnamomum tamala Nees and Eberm genotypes.采用质谱技术实时直接分析，以确定锡兰肉桂不同基因型的代谢物谱变化。
ScientificWorldJournal. 2012;2012:549265. doi: 10.1100/2012/549265. Epub 2012 Jun 4.
6
Croton tiglium essential oil compounds have anti-proliferative and pro-apoptotic effects in A549 lung cancer cell lines.巴豆精油化合物对 A549 肺癌细胞系具有抗增殖和促凋亡作用。
PLoS One. 2020 May 1;15(5):e0231437. doi: 10.1371/journal.pone.0231437. eCollection 2020.
7
GC-MS analysis and screening of antidiabetic, antioxidant and hypolipidemic potential of Cinnamomum tamala oil in streptozotocin induced diabetes mellitus in rats.GC-MS 分析及肉桂油对链脲佐菌素诱导的糖尿病大鼠的降血糖、抗氧化和降血脂作用的筛选。
Cardiovasc Diabetol. 2012 Aug 10;11:95. doi: 10.1186/1475-2840-11-95.
8
Chemical variability in the essential oil of Cinnamomum tamala L. leaves from India.印度锡兰肉桂叶精油的化学成分变异。
Nat Prod Res. 2012;26(14):1355-7. doi: 10.1080/14786419.2011.599806. Epub 2011 Oct 18.
9
Network pharmacology study to explore the multiple molecular mechanism of SH003 in the treatment of non-small cell lung cancer.网络药理学研究探索 SH003 治疗非小细胞肺癌的多分子机制。
BMC Complement Med Ther. 2024 Feb 1;24(1):70. doi: 10.1186/s12906-024-04347-y.
10
A Combined Phytochemistry and Network Pharmacology Approach to Reveal Potential Anti-NSCLC Effective Substances and Mechanisms in (Roxb.) Moon (Stem).一种结合植物化学与网络药理学的方法揭示（罗克斯伯）穆恩（茎）中潜在的抗非小细胞肺癌有效物质及作用机制
Front Pharmacol. 2021 Apr 29;12:518406. doi: 10.3389/fphar.2021.518406. eCollection 2021.

引用本文的文献

1
Chemical Composition and Anti-Lung Cancer Activities of Leaf Essential Oil: Integrating Gas Chromatography-Mass Spectrometry (GC/MS) Profiling, Network Pharmacology, and Molecular Docking.叶精油的化学成分与抗肺癌活性：气相色谱-质谱联用（GC/MS）分析、网络药理学与分子对接的整合
Pharmaceuticals (Basel). 2025 May 22;18(6):771. doi: 10.3390/ph18060771.
2
Integrative approach to decipher pharmacological mechanism of Cinnamomum zeylanicum essential oil in prostate cancer.解析锡兰肉桂精油在前列腺癌中药理机制的综合方法。
Med Oncol. 2025 Mar 12;42(4):100. doi: 10.1007/s12032-025-02665-w.
3
Network pharmacology and molecular docking to reveal the pharmacological mechanisms of (l.) moench in treating breast cancer.

本文引用的文献

1
Integrating network pharmacology and experimental verification to decipher the multitarget pharmacological mechanism of essential oil in treating inflammation.整合网络药理学与实验验证以阐明精油治疗炎症的多靶点药理机制。
Heliyon. 2024 Jan 10;10(2):e24120. doi: 10.1016/j.heliyon.2024.e24120. eCollection 2024 Jan 30.
2
Network Pharmacology, Molecular Docking and Molecular Dynamics to Explore the Potential Immunomodulatory Mechanisms of Deer Antler.网络药理学、分子对接和分子动力学探索鹿茸潜在的免疫调节机制。
Int J Mol Sci. 2023 Jun 20;24(12):10370. doi: 10.3390/ijms241210370.
3
Advanced network pharmacology study reveals multi-pathway and multi-gene regulatory molecular mechanism of Bacopa monnieri in liver cancer based on data mining, molecular modeling, and microarray data analysis.
网络药理学与分子对接揭示地锦草治疗乳腺癌的药理机制
In Silico Pharmacol. 2025 Mar 6;13(1):40. doi: 10.1007/s40203-025-00329-1. eCollection 2025.
4
Unveiling the Bioactive Efficacy of 'Stricta' Essential Oil: Composition, In Vitro Activities, and In Silico Analyses.揭示“Stricta”精油的生物活性功效：成分、体外活性及计算机模拟分析
Pharmaceuticals (Basel). 2024 Aug 2;17(8):1019. doi: 10.3390/ph17081019.
5
Exploration of Pharmacological Mechanism of Essential Oil in Treating Inflammation based on Network Pharmacology, Molecular Modelling, and Experimental Validation.基于网络药理学、分子对接和实验验证探讨精油治疗炎症的作用机制
Curr Pharm Des. 2024;30(37):2959-2977. doi: 10.2174/0113816128342075240816104654.
基于数据挖掘、分子模拟和基因芯片数据分析的先进网络药理学研究揭示了益智在肝癌中的多途径和多基因调控分子机制。
Comput Biol Med. 2023 Jul;161:107059. doi: 10.1016/j.compbiomed.2023.107059. Epub 2023 May 21.
4
Flavonoids as Strong Inhibitors of MAPK3: A Computational Drug Discovery Approach.黄酮类化合物作为丝裂原活化蛋白激酶3（MAPK3）的强效抑制剂：一种计算机辅助药物发现方法。
Int J Anal Chem. 2023 Apr 14;2023:8899240. doi: 10.1155/2023/8899240. eCollection 2023.
5
Essential oil of lemon myrtle (Backhousia citriodora) induces S-phase cell cycle arrest and apoptosis in HepG2 cells.柠檬桉（Backhousia citriodora）精油诱导 HepG2 细胞 S 期细胞周期阻滞和细胞凋亡。
J Ethnopharmacol. 2023 Aug 10;312:116493. doi: 10.1016/j.jep.2023.116493. Epub 2023 Apr 11.
6
inhibits cancer cells growth by inducing G2/M arrest.通过诱导G2/M期阻滞来抑制癌细胞生长。
Front Pharmacol. 2023 Mar 17;14:1121799. doi: 10.3389/fphar.2023.1121799. eCollection 2023.
7
The role of selected non-coding RNAs in the biology of non-small cell lung cancer.特定非编码RNA在非小细胞肺癌生物学中的作用。
Adv Med Sci. 2023 Mar;68(1):121-137. doi: 10.1016/j.advms.2023.02.004. Epub 2023 Mar 16.
8
rhizome essential oil induces apoptosis in human prostate adenocarcinoma PC-3 cells via mitochondrial stress and caspase activation.根茎精油通过线粒体应激和半胱天冬酶激活诱导人前列腺腺癌PC-3细胞凋亡。
Heliyon. 2023 Feb 17;9(3):e13807. doi: 10.1016/j.heliyon.2023.e13807. eCollection 2023 Mar.
9
Antioxidant, Antibacterial, and Anticancer Activity of Ultrasonic Nanoemulsion of L. Essential Oil.罗勒属植物精油超声纳米乳液的抗氧化、抗菌及抗癌活性
Plants (Basel). 2023 Feb 13;12(4):834. doi: 10.3390/plants12040834.
10
Integrated network pharmacology and molecular modeling approach for the discovery of novel potential MAPK3 inhibitors from whole green jackfruit flour targeting obesity-linked diabetes mellitus.基于整合网络药理学和分子对接方法从全绿豆粉中发现新型潜在 MAPK3 抑制剂治疗肥胖相关性糖尿病。
PLoS One. 2023 Jan 30;18(1):e0280847. doi: 10.1371/journal.pone.0280847. eCollection 2023.