Unveiling the Phytochemical Profile and <i>In-silico</i> Studies on Bioactive Compounds from <i>Falconeria insignis</i> Royle against Various Target Proteins: A Computational Approach

Abstract

Backgrounds: Plants have long been appreciated for their therapeutic properties and modern science increasingly validates their medicinal potential. Falconeria insignis Royle, an underutilised plant, holds promise due to its diverse bioactive compounds and essential nutrients. Aim: To study the phytochemical profile and conduct in-silico studies on bioactive compounds from F. insignis against various target proteins. Methods: This study investigated the phytochemical composition of F. insignis using Gas Chromatography and Mass Spectrum (GC-MS) analysis and predicted the Absorption, Distribution, Metabolites, Excretion and Toxicity (ADMET) properties of identified compounds through Swiss ADME. Additionally, molecular docking studies were conducted against diverse target proteins like Human Epidermal Growth Factor Receptor 2 (HER2), Aldose Reductase 2 (ALR2), E. coli gyrase B and Cyclooxygenase 1 (COX-1) using Autodock. Result: The analysis revealed tannins, alkaloids, flavonoids, carbohydrates, glycosides, saponins, triterpenoids and steroids. Further GC-MS identification yielded five bioactive compounds: 4H-pyran-4-one, 2,3-dihydro-3,5-dihydroxy-6-methyl-, diethyl phthalate, 2-hydroxy-4-methylbenzaldehyde, tridecanoic acid and palmitic acid. In-silico docking studies assessed the binding affinities of these compounds against the target proteins. Notably, the bioactive compounds exhibited binding affinities ranging from -6.5 to -4.5 kcal/mol towards HER2 protein, suggesting potential interactions. Conclusion: This study offers valuable insights into the molecular mechanisms of F. insignis bioactive compounds, paving the way for developing herbal medicines for various diseases.