Docking simulations, Molecular properties and ADMET studies of novel Chromane­6,7­diol analogues as potential inhibitors of Mushroom tyrosinase - Publikacja - MOST Wiedzy

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Docking simulations, Molecular properties and ADMET studies of novel Chromane­6,7­diol analogues as potential inhibitors of Mushroom tyrosinase

Abstrakt

Research on inhibition of tyrosinase enzyme has attained significant value, because tyrosinase inhibitors have potential applications in medicine, cosmetics (as whitening agents) and in agriculture (as bio­insecticides). Determination and elucidation of new tyrosinase inhibitors are not only beneficial for medical purposes, but their promising applications in improving food quality and nutritional value, controlling insect pests are also crucial. So, it is all time requirement to design novel and more potential inhibitors of tyrosinase enzyme. In this study, considering potent inhibitory activity of polyphenolic compounds against tyrosinase enzyme, a series of Chromane­6,7­diol analogues were designed. All of these designed compounds were subjected to ADME (absorption, distribution, metabolism, and elimination) and extensible toxicity prediction protocol of Accelrys Discovery studio 3.1 client package to predict their molecular properties which are important to be a drug candidate. Subsequently, molecular docking simulations of tyrosinase enzyme with novel designed inhibitors has been the focus of our work. Three distinct algorithms (CDOCKER, LibDock, and AutoDock) are utilized to investigate the binding affinities and conformations of newly designed inhibitors. Most of the compounds fulfilled criterias for ADME and toxicity profile and obtained potential inhibition towards mushroom tyrosinase enzyme. Results obtained through this study suggest that, chromane derivatives with more hydroxyl substitutions produced stronger inhibition by forming extra hydrogen bonds than those with less hydroxyl groups. To be more specific about drug candidate, UM25 obtained as the most potent inhibitor in terms of pharmacokinetic, pharmacodynamics, physicochemical, and docking properties

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Kategoria:
Publikacja w czasopiśmie
Typ:
artykuł w czasopiśmie wyróżnionym w JCR
Opublikowano w:
Gene Therapy and Molecular Biology nr 16, strony 201 - 217,
ISSN: 1529-9120
Język:
angielski
Rok wydania:
2014
Opis bibliograficzny:
Padariya M., Kalathiya U., Bagiński M.: Docking simulations, Molecular properties and ADMET studies of novel Chromane­6,7­diol analogues as potential inhibitors of Mushroom tyrosinase // Gene Therapy and Molecular Biology. -Vol. 16, (2014), s.201-217
Weryfikacja:
Politechnika Gdańska

wyświetlono 46 razy

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