Identification and in-silico analysis of phytochemicals from Phyla nodiflora (L.): Potential bioactive compounds for therapeutic applications

Abstract

The increasing demand for safer and more sustainable alternatives to chemical-based medicines has driven significant interest in plant-derived bioactive compounds, which possess a wide range of therapeutic properties. Among these, Phyla nodiflora (L.), a medicinal plant traditionally used in various remedies, has garnered attention for its potential in treating numerous ailments. However, a comprehensive understanding of the bioactive compounds in P. nodiflora and their mechanisms of action remain limited. In this context, the present study aims to explore the therapeutic potential of phytochemicals derived from the hexane and methanolic leaf extract of P. nodiflora. Using GC-MS analysis, 50 distinct chemical compounds were identified, from which the 10 most predominant bioactive compounds were selected for further investigation based on their known pharmacological properties. These compounds were subjected to molecular docking studies against key protein targets, including Protein Tyrosine Phosphatase 1B, Androgen Receptor, Cyclin A, and NKCC1. The findings revealed that n-hexadecanoic acid, stigmasterol, and beta-sitosterol exhibit significant potential as drug candidates, demonstrating promising therapeutic applications for conditions such as diabetes, alopecia, cancer, and anti-diuresis. These findings provide valuable insights into the medicinal value of P. nodiflora, paving the way for further research, including in vitro and in vivo studies, to validate the efficacy of these compounds. Additionally, the study underscores the importance of plant-based drug discovery in the development of novel treatments for non-communicable diseases, thereby contributing to the growing body of research in ethnopharmacology and natural product chemistry.