Akademik Veri Yönetim Sistemi
3rd INTERNATIONAL HEALTH SERVICES CONGRESS, Mersin, Türkiye, 3 - 04 Şubat 2026, cilt.1, sa.1, ss.134-135, (Özet Bildiri)
Natural products remain an important source of bioactive compounds in antifungal drug development. In this study, the binding potential of the main compounds obtained from Anemone apennina flower oil to three different fungal target proteins was evaluated using in silico molecular docking. Gas chromatography–mass spectrometry (GC–MS) analysis revealed that the three compounds with the highest concentrations were benzyl acetate (8.82%), α- hexylcinnamic aldehyde (7.49%), and 2- hydroxybenzoic acid, phenylmethyl ester (7.07%). These ligands were docked with Aspergillus niger endoglucanase (PDB ID: 1KS4), Aspergillus fumigatus cytochrome P450 protein (PDB ID: 2C3B), and Aspergillus flavus squalene synthase AflSQS protein (PDB ID: 7WGI). During the protein preparation phase, water molecules in the crystal structure were removed, hydrogen atoms were added, geometry cleaning and valence adjustments were made using BIOVIA Discovery Studio software. Following ligand optimizations, docking was performed on all protein structures using the blind docking method in PyRx. Binding affinities were evaluated based on the conformations with the lowest binding energy. The results showed that 2-hydroxybenzoic acid, phenylmethyl ester, exhibited the highest binding affinity for all target proteins (−6.7 kcal/mol for 1KS4, −7.8 kcal/mol for 2C3B, and −7.4 kcal/mol for 7WGI). α-Hexylcinnamic aldehyde exhibited moderate binding energies (−5.4,−7.3, and −6.7 kcal/mol, respectively), while benzyl acetate showed lower but significant affinity values for all proteins (−5.2, −5.7, and −5.7 kcal/mol). In conclusion, compounds derived from A. apennina flower oil have been shown to interact with key enzymes involved in fungal cell wall degradation, sterol metabolism, and secondary metabolite biosynthesis. In particular, 2- hydroxybenzoic acid, a phenylmethyl ester compound, stands out as a promising candidate for advanced antifungal studies.
Keywords: Molecular docking, In silico analysis, Blue anemone flower oil, Aspergillus