Estudo fitoquímico e avaliação da atividade biológica de Mimosa verrucosa Benth. (Leguminosae)

Abstract

The present study investigates the chemical composition, antimicrobial activity, and molecular interaction profile of essential oils obtained from Mimosa verrucosa Benth., integrating experimental and computational approaches to explore their potential as multi-target agents. Essential oils from fruits and leaves were chemically characterized by gas chromatography–mass spectrometry (GC–MS), revealing a predominance of terpenoid compounds, particularly sesquiterpenes. The antifungal activity of the fruit essential oil was evaluated against Candida species, exhibiting consistent minimum inhibitory concentration (MIC) values, suggesting a mechanism associated with conserved cellular structures. Complementary assays indicated a possible interaction with membrane components. Molecular docking analyses targeting sterol 14αdemethylase (CYP51) demonstrated favorable binding affinities for major constituents, supporting a membrane-associated mode of action at the molecular level. The antibacterial activity of the leaf essential oil was assessed against Staphylococcus aureus, showing moderate inhibitory effects. Docking studies against multiple bacterial targets, including PBP2a, FtsZ, FabI, DHFR, and ClpP, revealed that sesquiterpenes exhibited the most favorable binding energies and interaction profiles across different proteins. This distribution of interactions suggests the ability of these compounds to act on multiple cellular pathways simultaneously. The integration of chemical, biological, and in silico data supports a multi-target model of action, in which the biological activity of the essential oils arises from the combined and complementary effects of multiple constituents rather than a single active compound. These findings reinforce the potential of M. verrucosa essential oils as sources of bioactive molecules and highlight the relevance of integrative approaches in the study of complex natural products.