Screening study on significant Chinese herb for anti-idiopathic pulmonary fibrosis by combining clinical experience prescriptions and molecular dynamics simulation technologies

Abstract

Various techniques such as data mining, network pharmacology, molecular docking and molecular dynamics simulation were used in this study to screen and validate effective herbal medicines for the treatment of idiopathic pulmonary fibrosis (IPF) and to reveal their mechanisms of action at the molecular level. The use of this approach will provide new tools and ideas for future drug screening, especially for the application of herbal medicines in the treatment of complex diseases. Among them, the five identified core targets, including IL6, TP53, AKT1, VEGFA, and TNF, as well as a series of major active compounds, will be important references for future anti-IPF drug development. This information will accelerate the discovery and development of relevant drugs. Meanwhile, this study further confirmed the potential value of four Chinese herbal medicines, including Gancao, Danshen, Huangqin, and Sanqi, in the treatment of IPF. This will promote more clinical trials and practices to confirm and optimise the application of these herbs. Finally, this study is an important theoretical guide to enhance the advantages of Chinese herbal medicines in the prevention and treatment of major and difficult diseases, as well as to understand and utilise the potential efficacy of Chinese herbal medicines. This will further promote the scientific research and clinical application of herbal medicines and provide more possibilities for future disease treatment

Communicated by Ramaswamy H. Sarma

Keywords:

• Idiopathic pulmonary fibrosis
• Chinese herb
• clinical experience prescription
• molecular dynamics simulation
• principal component analysis
• molecular docking

Disclosure statement

No potential conflict of interest was reported by the author(s).

Data availability statement

Data will be made available on request.

Consent to publish

All authors consent to publish.

Author contributions

All authors conceived and designed the study and manuscript preparation. HT Y and BB H did the data analysis. HT Y drafted the report. H Y and L H revised the report and approved the final version before submission.

Correction Statement

This article has been corrected with minor changes. These changes do not impact the academic content of the article.

Additional information

Funding

This study was supported by the National Natural Science Foundation of China (82105054);the Key Research Base Project of Humanities and Social Sciences of Sichuan (2022XT41); the TCM Scientific Research Special project of Sichuan TCM Administration (2021MS559); and the College Students Innovation and Entrepreneurship Training Program of Sichuan (S202210633035); the ‘Xinglin Scholar’ Scientific Research Promotion Plan of Chengdu University of TCM (CCZD2021002).