In silico evaluation of olive oil-derived oleic acid, hydroxytyrosol, and α-tocopherol targeting MUC1 for mucoadhesive artificial saliva applications

Xerostomia alters the oral environment due to reduced saliva production, resulting in impaired lubrication and mucosal discomfort. Artificial saliva is commonly used for management, and mucoadhesiveness is an important characteristic to prolong retention on the oral mucosa. Olive oil (Olea europaea) contains bioactive compounds, including α-tocopherol, hydroxytyrosol, and oleic acid, which may exhibit mucoadhesive properties. This study aimed to evaluate the mucoadhesive potential of these olive oil-derived compounds through molecular docking analysis against the MUC1 receptor. Molecular docking simulations were conducted to evaluate interactions between α-tocopherol, hydroxytyrosol, and oleic acid with the MUC1 receptor, a membrane-associated mucin involved in mucosal protection and lubrication. The analyzed parameters included binding energy, inhibition constant (Ki), and the number of clusters formed during the docking simulations. α-Tocopherol showed the lowest binding energy (−6.36 kcal/mol), followed by hydroxytyrosol (−4.92 kcal/mol), both demonstrating stronger binding affinity than the control ligand N-acetyl-D-galactosamine (−4.86 kcal/mol). In contrast, oleic acid showed weaker interaction (−3.7 kcal/mol). These findings suggest that α-tocopherol and hydroxytyrosol may form stronger molecular interactions with mucin components, which could contribute to enhanced mucoadhesion. Olive oil-derived bioactive compounds, particularly α-tocopherol and hydroxytyrosol, may contribute to the development of improved artificial saliva formulations with enhanced mucoadhesive properties, potentially increasing oral lubrication and comfort in patients with xerostomia.