Phytochemical Analysis and Compound Profiling of Boerhavia elegans Stem Extract Using GC–MS

Abstract

Natural products are essential in drug discovery and have diverse applications in biotechnology. Naturally derived compounds are widely recognized as lead candidates in conventional drug development. Molecular docking has become a valuable tool for predicting interactions between small molecules and drug targets, assisting medicinal chemists in designing compounds with potential pharmacological effects. This study aimed to investigate the phytoconstituents of the methanol extract of Boerhavia elegans stem through gas chromatography–mass spectrometry (GC–MS) analysis and to conduct molecular docking studies of active components against the BCL2 receptor protein. Liquid–liquid extractions were performed using n-hexane, chloroform and butanol, followed by GC–MS analysis of the extracts. Molecular docking studies were conducted on active components identified by GC–MS against the BCL2 receptor protein. GC–MS analysis identified 22 compounds in the extracts, with prominent compounds, including hexadecenoic acid, octadec-9-enoic acid, various benzene dicarboxylic acid esters, hexadecanoic acid derivatives, 13-docosenamide and stigmasterol. Molecular docking revealed that γ-sitosterol, α-sitosterol and campesterol exhibited the lowest binding scores, indicating high affinity. These findings support the traditional use of B. elegans stem in treating various ailments, and the molecular docking results provide insights into potential mechanisms of action of the identified compounds.