Molecular Docking Evaluation of Phytochemicals in Fruits of Terminalia pallida Brandis: Implication on Immunomodulation

Abstract

Terminalia pallida Brandis, a Combretaceae family plant, has garnered attention due to its traditional medicinal uses and rich phytochemical diversity. In this study, we conducted a comprehensive analysis of the fruit extracts of Terminalia pallida Brandis to unravel the intricate composition of its metabolites and explore their potential therapeutic applications. Preliminary phytochemical analysis of the n-Hexane and alcohol extracts revealed distinct compositions containing steroids, lipids, saponins, flavonoids, tannins, proteins, carbohydrates, and amino acids. Advanced techniques such as Gas Chromatography-Mass Spectrometry (GCMS) and Liquid Chromatography-Mass Spectrometry (LCMS) were employed to delve deeper into the composition of these extracts. The GCMS analysis of the n-Hexane extract identified 54 compounds, a complex mixture of hydrocarbons and fatty acids. Notably, (Z)-Docosenoic acid methyl ester, 9(E)-Octadecenoic acid methyl ester, Methyl linoleate, and Stigmast-5-en-3-ol oleate. Furthermore, LCMS analysis of the alcohol extract revealed the presence of compounds like Orientin, Arctiin, Quercetin, Arjunolic acid, and Stigmasterol, etc. Orientin, Quercetin, Purpurin, and Pteropodine exhibited higher concentrations, suggesting their potential significance. In-silico docking studies were conducted using the above ligands on protein targets 1M48 and 2AZ5. The different binding affinities and interactions revealed by the docking data revealed the possible modes of action of these drugs. The importance of Terminalia pallida Brandis fruit extracts as sources of several bioactive chemicals is highlighted by this study. Integrating advanced analytical techniques with in-silico approaches revealed the contribution of phenolic compounds such as Resveratrol and Arctiin in Immunomodulation. This will further guide us to the in vitro and in vivo models.