A Comprehensive Investigation of Dracaena Deremensis Extracts: Phytochemical Composition, Multi-Faceted Biochemical Propensities, ADMET and Computational Analysis

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In this study, dichloromethane (DD-D) and methanolic (DD-M) extracts of Dracaena deremensis were comprehensively investigated for their phytochemical composition, antioxidant, antimicrobial, enzyme inhibition and computational properties. Preliminary phytochemical screening revealed the presence of various secondary metabolites, including alkaloids, flavonoids, phenols, steroids, cardiac glycosides and quinones. Quantitative analysis showed higher alkaloid content in both extracts, with DD-M (8.66 mg AE/g) slightly outperforming DD-D (7.61 mg AE/g). GC-MS profiling identified 54 compounds in DD-M and 48 in DD-D, representing diverse phytochemical classes. Both extracts exhibited strong antioxidant activity (DPPH, TAC, FRAP and NO assays) and notable antimicrobial effects against E. coli, S. typhi, K. pneumoniae, S. aureus and S. cerevisiae. Significant enzyme inhibition was observed against [Formula: see text]-glucosidase and tyrosinase, with moderate effects on AchE, BchE and LOX. Four key compounds, i.e. DC13, DC14, DC8 and MT16 demonstrated strong binding affinities in molecular docking simulations, supported by DFT-based HOMO-LUMO analysis and molecular dynamics studies, which confirmed stable binding conformations and favorable energetics. These results underscore D. deremensis as a promising source of multifunctional bioactive compounds, with potential applications in managing oxidative stress, microbial infections, neurodegeneration and metabolic disorders.

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