In Vitro and In Silico Investigations of Antifungal Activity of Ethyl Acetate Extracts of Various Species of Swertia Against Aspergillus fumigatus.

The increased resistance of A. fumigatus to antifungal agents highlights the need for the development of novel therapeutics from natural sources. The present study aimed to assess the antifungal activity of four Swertia species (S. chirayita, S. purpurascens, S. paniculata and S. cordata) using both in vitro and in silico methods. Agar well diffusion and minimum inhibitory concentration (MIC) tests were used to measure in vitro antifungal activity. Gas chromatography‒mass spectrometry (GC‒MS) analysis was performed to identify phytochemicals, which were subsequently docked against glucosamine-6-phosphate N-acetyltransferase (Gna1), an essential enzyme in fungal cell wall biosynthesis. The pharmacokinetics and toxicity of the top candidates were further assessed via absorption, distribution, metabolism, excretion, and toxicity (ADMET) analyses. The extract of S. paniculata presented the greatest antifungal activity, followed by that of S. chirayita, whose inhibition diameters were 16.50 ± 0.4 mm and 13.33 ± 0.47 mm, respectively, at 80 mg/mL. GC‒MS profiling revealed epilupeol, γ-sitosterol, and obacunone, which exhibited stronger binding affinities toward Gna1 than amphotericin B, which was used as the positive docking control. ADMET analysis identified fifteen phytochemicals with favorable drug-likeness and safety profiles. Overall, Swertia species exhibit significant antifungal potential and may provide promising lead compounds for antifungal drug development.