Repository of Research and Investigative Information

Repository of Research and Investigative Information

Torbat Heydariyeh University of Medical Sciences

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

(2017) Structural analyses of the interactions between the thyme active ingredients and human serum albumin. Turkish Journal of Biochemistry-Turk Biyokimya Dergisi. pp. 459-467. ISSN 0250-4685

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Official URL: <Go to ISI>://WOS:000409300500010

Abstract

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.

Item Type: Article
Keywords: Bioinformatics; Thyme; Albumin; Bio-distribution; Active ingredients
Page Range: pp. 459-467
Journal or Publication Title: Turkish Journal of Biochemistry-Turk Biyokimya Dergisi
Journal Index: ISI, Scopus
Volume: 42
Number: 4
Identification Number: 10.1515/tjb-2017-0008
ISSN: 0250-4685
Depositing User: دکتر محبوبه عبداللهی
URI: http://eprints.thums.ac.ir/id/eprint/430

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