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Objective:  Therapeutic effects of thyme and the mechanism underlying the function of its active ingredients are the areas of active investigation. In this regard, understanding the potential interactions between the active ingredients of the thyme leaf and the serum albumin would bring about new insight on the bio-distribution, circulatory half-life and consequently their pharmacodynamics and pharmacokinetic properties.    Methods:  The 3D structures of carvacrol, linalool, p-cymene and thymol molecules as the thyme active ingredients and the 3D structure of albumin were harnessed from the structural databases. Then, these structures were prepared for molecular docking analyses by Autodock vina software. Ultimately, the binding energies between docked albumin and thyme active ingredients were calculated and their interactions were predicted.    Results:  Our results indicated that all active ingredients of thyme can interact with albumin molecule at drug binding site 3 and fatty acid binding site 5. The structural properties of the ingredients effect their interaction sites and binding energies.    Conclusion:  It could be concluded that albumin, as the most abundant protein of the serum, could act as the bio-distributor of thyme active ingredients. This property would be of great significance to exert the desired therapeutic effects.

Structural analyses of the interactions between the thyme active ingredients and human serum albumin