Exploring the Antifungal Potential of Citrus Essential Oils from Northeast India: a Comparative Gas Chromatography–Mass Spectrometry, <i>In Vitro</i>, and <i>In Silico</i> Analysis

The potential of essential oils extracted from citrus peels as natural biopesticides and antioxidants was investigated in this study. Essential oils were extracted fromCitrus macropteraandCitrus reticulatacollected across five different locations in Northeast India. GC-MS analysis of essential oils revealed that d-limonene was the predominant constituent, accompanied by α-terpineol, β-myrcene, linalool, octanal, nonanal, and hexadecanoic acid. In vitro antifungal assays demonstrated significant dose-dependent inhibition againstFusarium oxysporum f. sp. cubense, Macrophomina phaseolina and Colletotrichum gloeosporioides from 250 to 1000 ppm. The essential oils displayed potent antioxidant activity in DPPH free radical scavenging assays. Molecular docking and dynamics simulations predicted d-limonene and hexadecanoic acid as key ligands with high binding affinities for critical fungal target proteins, suggesting their potential role in inhibiting fungal activity. The findings highlight the promising antifungal and antioxidant properties of citrus peel essential oils, thereby substantiating their potential as eco-friendly biopesticides for agricultural applications.