Chemical Profiling, Antifungal and Insecticidal Activities of Santolina chamaecyparissus L. Essential Oil: An Integrated Experimental and In Silico Study

Santolina chamaecyparissus L. essential oil (EO) was investigated for its chemical composition, antifungal and insecticidal activities, together with complementary molecular docking and ADMET analyses. GC–MS revealed a monoterpene-rich profile dominated by santolina triene (48.44%), α-pinene (14.05%), camphor (8.80%), myrcene (5.17%), and α-thujene (4.26%). The EO exhibited antifungal activity against Fusarium oxysporum and Aspergillus brasiliensis, with MIC and MFC values of 4 mg/mL and concentration-dependent inhibition of mycelial growth. Insecticidal activity against Rhyzopertha dominica was demonstrated through fumigant, topical-contact, and treated-grain assays, with efficacy varying according to concentration and exposure duration. Molecular docking identified α-thujene and p-cymene as the highest-ranked tested EO constituents against fungal CYP51B and insect AChE, respectively. ADMET predictions highlighted favorable physicochemical characteristics alongside potential toxicity-related liabilities requiring experimental verification. These findings provide a basis for further investigation of S. chamaecyparissus EO and its constituents as potential natural antifungal and insecticidal agents.