Pharmacological mechanisms of carvacrol against hepatocellular carcinoma by network pharmacology and molecular docking.

IF 1.4 4区医学 Q4 ENGINEERING, BIOMEDICAL

Technology and Health Care Pub Date : 2025-02-04 DOI:10.1177/09287329241306192

Lu Liu, Ping Yu, Zhongwei Zhao, Hongyuan Yang, Risheng Yu

{"title":"Pharmacological mechanisms of carvacrol against hepatocellular carcinoma by network pharmacology and molecular docking.","authors":"Lu Liu, Ping Yu, Zhongwei Zhao, Hongyuan Yang, Risheng Yu","doi":"10.1177/09287329241306192","DOIUrl":null,"url":null,"abstract":"Background: Preclinical studies have demonstrated that carvacrol possesses various biological and pharmacological properties, including anti-hepatocellular carcinoma (HCC) effects. However, the molecular basis of its therapeutic action on HCC remains unclear.Objective: The aim of this study was to investigate and further validate the multi-target therapeutic mechanism of carvacrol against HCC.Methods: The chemical structure of carvacrol was obtained from the PubChem database, and its potential targets were identified using SwissTargetPrediction, HERB, and BATMAN-TCM. HCC-specific genes were screened from the TCGA-LIHC cohort. The therapeutic targets of carvacrol against HCC were determined through the intersection of these datasets. Subsequently, a multivariate Cox regression prognostic model was established. Molecular docking was performed to analyze the interactions between carvacrol and its therapeutic targets. Additionally, molecular dynamics simulations were conducted to validate the molecular docking results using Discovery Studio 2019 software.Results: A total of 223 carvacrol targets and 882 HCC-specific genes were identified. Fifteen therapeutic targets of carvacrol against HCC were obtained, including CA2, AR, ALB, AURKA, ALPL, EPHX2, BCHE, IL1RN, AGRN, CRP, DMGDH, APOA1, SOX9, HPX, and CHKA. The prognostic model accurately and independently predicted survival outcomes. AGRN and AURKA were significantly associated with HCC overall survival. Molecular docking and molecular dynamics simulations demonstrated that carvacrol exhibited strong potential for stable binding to the therapeutic targets AGRN and AURKA.Conclusion: Our findings elucidate the multi-target mechanism of action of carvacrol against HCC, providing a foundation for future research on its application in HCC management.","PeriodicalId":48978,"journal":{"name":"Technology and Health Care","volume":" ","pages":"9287329241306192"},"PeriodicalIF":1.4000,"publicationDate":"2025-02-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Technology and Health Care","FirstCategoryId":"5","ListUrlMain":"https://doi.org/10.1177/09287329241306192","RegionNum":4,"RegionCategory":"医学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q4","JCRName":"ENGINEERING, BIOMEDICAL","Score":null,"Total":0}

引用次数: 0

Abstract

Background: Preclinical studies have demonstrated that carvacrol possesses various biological and pharmacological properties, including anti-hepatocellular carcinoma (HCC) effects. However, the molecular basis of its therapeutic action on HCC remains unclear.

Objective: The aim of this study was to investigate and further validate the multi-target therapeutic mechanism of carvacrol against HCC.

Methods: The chemical structure of carvacrol was obtained from the PubChem database, and its potential targets were identified using SwissTargetPrediction, HERB, and BATMAN-TCM. HCC-specific genes were screened from the TCGA-LIHC cohort. The therapeutic targets of carvacrol against HCC were determined through the intersection of these datasets. Subsequently, a multivariate Cox regression prognostic model was established. Molecular docking was performed to analyze the interactions between carvacrol and its therapeutic targets. Additionally, molecular dynamics simulations were conducted to validate the molecular docking results using Discovery Studio 2019 software.

Results: A total of 223 carvacrol targets and 882 HCC-specific genes were identified. Fifteen therapeutic targets of carvacrol against HCC were obtained, including CA2, AR, ALB, AURKA, ALPL, EPHX2, BCHE, IL1RN, AGRN, CRP, DMGDH, APOA1, SOX9, HPX, and CHKA. The prognostic model accurately and independently predicted survival outcomes. AGRN and AURKA were significantly associated with HCC overall survival. Molecular docking and molecular dynamics simulations demonstrated that carvacrol exhibited strong potential for stable binding to the therapeutic targets AGRN and AURKA.

Conclusion: Our findings elucidate the multi-target mechanism of action of carvacrol against HCC, providing a foundation for future research on its application in HCC management.

查看原文本刊更多论文

求助全文

约1分钟内获得全文求助全文

来源期刊

Technology and Health Care HEALTH CARE SCIENCES & SERVICES-ENGINEERING, BIOMEDICAL

CiteScore

2.10

自引率

6.20%

发文量

282

审稿时长

>12 weeks

期刊介绍： Technology and Health Care is intended to serve as a forum for the presentation of original articles and technical notes, observing rigorous scientific standards. Furthermore, upon invitation, reviews, tutorials, discussion papers and minisymposia are featured. The main focus of THC is related to the overlapping areas of engineering and medicine. The following types of contributions are considered: 1.Original articles: New concepts, procedures and devices associated with the use of technology in medical research and clinical practice are presented to a readership with a widespread background in engineering and/or medicine. In particular, the clinical benefit deriving from the application of engineering methods and devices in clinical medicine should be demonstrated. Typically, full length original contributions have a length of 4000 words, thereby taking duly into account figures and tables. 2.Technical Notes and Short Communications: Technical Notes relate to novel technical developments with relevance for clinical medicine. In Short Communications, clinical applications are shortly described. 3.Both Technical Notes and Short Communications typically have a length of 1500 words. Reviews and Tutorials (upon invitation only): Tutorial and educational articles for persons with a primarily medical background on principles of engineering with particular significance for biomedical applications and vice versa are presented. The Editorial Board is responsible for the selection of topics. 4.Minisymposia (upon invitation only): Under the leadership of a Special Editor, controversial or important issues relating to health care are highlighted and discussed by various authors. 5.Letters to the Editors: Discussions or short statements (not indexed).