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

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.