Naslov
The effects of metabolic modifications of green tea catechins on their ADME/Tox properties including binding to human serum albumin

Autori
Stepanić, Višnja ; Matić, Sara ; Lučić, Bono ; Jadrijević-Mladar Takač, Milena ; Barbarić, Monika ; Gall Trošelj, Koraljka

Vrsta, podvrsta i kategorija rada
Sažeci sa skupova, sažetak, znanstveni

Izvornik
Biochemical Pharmacology, Vol. 139, Special issue: The 5th International Conference on the Mechanism of Action of Nutraceuticals / Wainwright, Cherry ; Zhang, Yongxiang - : Elsevier, 2017, 138-139

Skup
Joint ICMAN and IUPHAR natural products meeting

Mjesto i datum
Aberdeen, Ujedinjeno Kraljevstvo, 27.09.2017. - 29.09.2017

Vrsta sudjelovanja
Poster

Vrsta recenzije
Međunarodna recenzija

Ključne riječi
ADMET ; catechins ; green tea ; molecular docking ; physicochemical properties, serum albumin

Sažetak
Green tea is the second most consumed beverage in the world. Its healthy effects are ascribed primarily to the following catechins, its polyphenolic components: (–)-epigallocatechin-3-O- gallate (EGCG), (–)-epigallocatechin (EGC), (-)- epicatechin-3-O-gallate (ECG) and (–)-epicatechin (EC). Herein are explored the effects of in vivo metabolic transformations of the green tea catechins on their absorption, distribution, metabolism, excretion and toxicity (ADME/Tox) by employing various computational approaches and tools. A comprehensive understanding of ADME/Tox characteristics of the compounds is essential for understanding their biological activities. The programs VolSurf+ [1] and ADMET PredictorTM [2] are used for generating molecular descriptors that are further applied in Principal Component Analysis (PCA) to distinguish these compounds and their main metabolites (Figure 1) regarding ADME/Tox features and to compare in silico predictions with experimental data available in literature. The effect of metabolic transformation on the distribution of catechins in the body is investigated by applying the program AutoDock4 [3] for non-covalent molecular docking into the extended Sudlow’s binding site I of human serum albumin (HSA). Figure 1 Green tea catechins and their main in vivo metabolites. References [1] Cruciani G, Crivori P, et al. (2000) Molecular fields in quantitative structure-permeation relationships: the VolSurf approach. J. Mol. Struct. 503:17-30 [2] ADMET PredictorTM 8.1, Simulations Plus, Inc., USA [3] Morris GM, Huey R, et al. (2009) AutoDock4 and AutoDockTools4: automated docking with selective receptor flexibility. J. Comput. Chem. 30: 2785- 91.

Izvorni jezik
Engleski

Znanstvena područja
Kemija, Biologija, Temeljne medicinske znanosti

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