Antifungal activities and in silico prediction of Moringa oleifera Lam. fractions of leaves against Candida albicans.

There is an escalating demand to identify novel bioactive compounds from medicinal plants due to the increasing number of antifungal-resistant pathogenic microorganisms. This study aimed to evaluate the antifungal activities of Moringa oleifera Lam. (MoLm.) leaves and the potential of its chemical constituents against Candida albicans, by inhibiting lanosterol-14-α-demethylase and (1,3)-β-D-glucan synthase, via molecular docking. This was an in vitro and in silico study. n-hexane, ethyl acetate, and methanol fractions were obtained from MoLm. leaves, with concentrations ranging from 10% to 50% (w/v) used to determine the zone of inhibition (ZoI), minimum inhibitory concentrations (MICs), and minimum fungicidal concentrations (MFCs). C. albicans strain ATCC 10231 was used. Three hundred chemical constituents were obtained from MoLm. fractions were obtained through liquid chromatography-mass spectrometry analysis, and echinenone, L-α-palmitin, betaine, α-linolenic acid, 2-pyrrolidone, curcumene, cinnamic acid, and methyl cinnamate were docked to lanosterol-14-α-demethylase and (1,3)-β-D-glucan synthase. The largest ZoI was observed in 10% ethyl acetate and 20% methanol fractions at 11.5 and 9 mm, respectively. The MICs of all fractions were within the range of 2.5%-5%, while only the n-hexane fraction showed an MFC of 10%. Echinenone had the strongest binding energy toward the enzymes, at -13.35 and -10.57 kcal/mol, and had the best Ki value of 1.65 × 10-4 and 1.8 × 10-2 μM, respectively. The docking results indicate that the chemical constituents were derived from MoLm. leaf fractions exhibit strong binding affinity toward critical molecular targets in C. albicans, suggesting their potential to disrupt essential cellular processes and contribute to antifungal activity.