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• W2979520851 endingPage "127192" @default.
• W2979520851 startingPage "127192" @default.
• W2979520851 abstract "In this study, the synthetic active site model of tyrosinase enzyme’s “(His3)Cu..OH..Cu(His3) arrangement” is constituted by applying the density functional theory (DFT) to reveal the enzymatic conversion of catechol in molecular basis. This is the first time the binding mechanisms of catechol in relation to the enzyme active site (met-tyrosinase) in a vacuum environment, explicit water, and solvent (ethanol, acetone)/water mixture have been studied using the DFT. The theoretical results are supported along with the experimental ones to clarify the structure–activity relationship in these models. As understood from the mechanisms, the initial H abstraction from catechol is the most probable rate-limiting step. The parameters that cause the copper region to become congested or comfortable for H abstraction, such as the ordered structure of water molecules, Cu–Cu distance, H-bond distance, orientation and conformation of histidine residues around the copper center, and electrostatic potential of the system, play a significant role in the catechol/met-tyrosinase interaction." @default.
• W2979520851 created "2019-10-18" @default.
• W2979520851 creator A5086453425 @default.
• W2979520851 creator A5087974443 @default.
• W2979520851 date "2020-02-01" @default.
• W2979520851 modified "2023-10-03" @default.
• W2979520851 title "Modeling of molecular interaction between catechol and tyrosinase by DFT" @default.
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• W2979520851 doi "https://doi.org/10.1016/j.molstruc.2019.127192" @default.
• W2979520851 hasPublicationYear "2020" @default.
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