Mechanistic Insights on Dyspepsia Modulation by Salvia rosmarinus Through Network Pharmacology, Molecular Docking, and Molecular Dynamics
Abstract
Dyspepsia or indigestion is known to be a symptom of several gastrointestinal issues including gastroesophageal reflux disease (GERD) and gastric cancer. With the ever-increasing popularity of traditional herbal medicines, the research selected rosemary, or Salvia rosmarinus, due to its historical ethnopharmacological applications and ease of cultivation. Potential targets of molecules from S. rosmarinus are explored for the molecular pathogenesis of functional dyspepsia. Through a network pharmacology approach, it has been shown that there is a significant interaction between the disease and the plant’s compounds. The pathways involving the target genes of S. rosmarinus that are related to functional dyspepsia were revealed to be implicated in the development of certain diseases like gastric cancer and fibrosis which are both precursors to dyspepsia. Moreover, through molecular docking, the results of the pathway analyses were computationally validated indicating that the compound luteolin has the most significant interaction against dyspepsia-related genes. It effectively promotes apoptosis in cancer pathways, reducing the chances of gastric cancer carcinogenesis. To further validate these findings, molecular dynamics simulation was performed to compare the stability and binding behavior of the top-performing compound against the reference compound. The results of this study could be a possible basis in developing pharmaceuticals against gastrointestinal diseases,…
Read the paper
Related studies
- The Prediction of the In Vitro Release Curves for PLGA-Based Drug Delivery Systems with Neural Networks
- Promising Ursolic Acid as a Novel Antituberculosis Agent: Current Progress and Challenges
- Proof of principle concept for the analysis and functional prediction of rare genetic variants in the CYP2C19 and CYP2D6 genes
- Fabrication, characterization, and docking studies of furosemide-loaded nanosponges using the emulsion solvent diffusion method
- The Effect of Concomitant Administration of Proton Pump Inhibitors on the Pharmacokinetics of CDK4/6 Inhibitors in Rats: Implications for the Evaluation of Hepatic and Transporter-Mediated Drug–Drug Interactions
- Mining the Metabolic Capacity of Clostridium sporogenes Aided by Machine Learning
Go deeper in Evidence Hub
Evidence Hub adds a study data sheet (design, sample size, evidence level, key numbers), an AI summary and a chat grounded in the paper's text.