Network pharmacology on mechanistic role of Thymus linearis Benth. against gastrointestinal and neurological diseases

Palak Thakur; Rakesh Kumar; Neha Choudhary; Rohit Sharma; Ashun Chaudhary

doi:10.1016/j.phymed.2023.155098

Network pharmacology on mechanistic role of Thymus linearis Benth. against gastrointestinal and neurological diseases

Phytomedicine. 2023 Dec:121:155098. doi: 10.1016/j.phymed.2023.155098. Epub 2023 Sep 17.

Authors

Palak Thakur¹, Rakesh Kumar¹, Neha Choudhary², Rohit Sharma³, Ashun Chaudhary⁴

Affiliations

¹ Department of Plant Sciences, School of Life Sciences, Central University of Himachal Pradesh, Dharamshala, Himachal Pradesh, India.
² Centre for Computational Biology & Bioinformatics, School of Life Sciences, Central University of Himachal Pradesh, Dharamshala, Himachal Pradesh, India. Electronic address: choudharyneha114@hpcu.ac.in.
³ Department of Rasa Shastra & Bhaishajya Kalpana, Faculty of Ayurveda, Institute of Medical Sciences, Banaras Hindu University, Varanasi, Uttar Pradesh 221005, India. Electronic address: rohitsharma@bhu.ac.in.
⁴ Department of Plant Sciences, School of Life Sciences, Central University of Himachal Pradesh, Dharamshala, Himachal Pradesh, India. Electronic address: ashun.chaudhary@hpcu.ac.in.

PMID: 37757710
DOI: 10.1016/j.phymed.2023.155098

Abstract

Background: Thymus linearis Benth. (TL) is native to the Himalayas and has been used traditionally to cure various diseases. Thymus is a well-known aromatic perennial herb commonly known as Van ajwain or Himalayan Thyme. The main components of the TL essential oil are thymol, terpinene, and p-cymene. There are many biological properties that TL has been reported to exhibit, including antioxidant, analgesic, anti-inflammatory, antipyretic, antibacterial, anticancerogenic, and neuroprotective effects.

Purpose: In this study, the network pharmacology and molecular docking were used to explore the potential compounds of TL and their interaction mechanism toward gastrointestinal complications and neurological diseases.

Methods: Network pharmacology was used to analyze the active compounds and protein targets of TL on gastrointestinal and neurological related diseases. Protein-protein interaction and Kyoto Encyclopaedia of Genes and Genomes analysis were used to enrich and evaluate key pathways of target proteins. To ensure the reliability of the network pharmacology prediction estimates, molecular docking was used to confirm the relationships between the core components and targets of TL.

Result: 77 physiologically active compounds and their 717 predicted protein targets with high association to the neuroactive ligand-receptor interaction pathway were derived from TL. Beta-citronellol, piperitol, p-cymen-8-ol, and alpha-humulene were found to have a role in gastrointestinal diseases associated with neurological diseases. These compounds showed significant levels of multitargeting cluster regulatory activity. The molecular docking results showed regulatory activity of highlighted multi-targeting compounds and the highest docking energy was reported in piperitol.

Conclusion: The study shows that Thymus linearis Benth., a medicinal plant with traditional use, possesses valuable biologically active compounds. It emphasizes the potential of Thymus in treating gastrointestinal and neurological diseases by regulating oxidative stress pathways. This research opens up possibilities for discovering antioxidant molecules for future drug development. It is an interesting study with promising implications for further research.

Keywords: Ethnopharmacology; Gastrointestinal diseases; Network pharmacology; Neurological diseases; Oxidative stress; Thymus linearis.

MeSH terms

Antioxidants
Drugs, Chinese Herbal*
Molecular Docking Simulation
Network Pharmacology
Reproducibility of Results
Thymus Plant*

Substances

Antioxidants
Drugs, Chinese Herbal