Investigation on the protective effect of Ganoderma Lucidum spore oil on pustular acne based on molecular dynamics simulation and experimental validation

Ganoderma lucidum spore oil (GLSO), a bioactive natural product, demonstrates notable antioxidant, anti-inflammatory, and immunomodulatory properties, suggesting therapeutic potential. Pustular acne, characterized by intrafollicular pus accumulation, is primarily mediated by oxidative stress. This study investigated the antioxidative and therapeutic effects of GLSO on pustular acne through integrated computational and experimental approaches. Network pharmacological analysis revealed eight core targets associated with pustular acne pathogenesis. Molecular docking and dynamics simulations demonstrated stable binding of lucidone A and Cerevisterol to key targets (PTPN6/KDR), suggesting their role in modulating oxidative signaling pathways. <i>In vitro</i> experiments demonstrated that GLSO (25-100 mg/L) significantly improved the viability of H₂O₂-treated human keratinocytes and attenuated intracellular ROS levels, achieving efficacy comparable to that of vitamin C (positive control). Western blot and RT-PCR analyses confirmed that GLSO upregulates mRNA and protein expression of PTPN6 and KDR. Additionally, GLSO exhibited potent total antioxidant capacity (ABTS: 2.88 mmol/g; FRAP: 0.126 mmol/g). These findings suggest that GLSO alleviates pustular acne by targeting oxidative stress <i>via</i> active components such as lucidone A and Cerevisterol, which modulate PTPN6 and KDR signaling. This study provides mechanistic insights and preclinical evidence to support further clinical development of Ganoderma-derived therapeutics.