A computational protocol to predict suitable redox mediators for substitution of NAD(P)H in P450 monooxygenases

Ströhle, Frank W., Cekic, Sevil Zengin, Magnusson, Anders O. , Schwaneberg, Ulrich, Roccatano, Danilo, Schrader, Jens and Holtmann, Dirk (2013) A computational protocol to predict suitable redox mediators for substitution of NAD(P)H in P450 monooxygenases. Journal of Molecular Catalysis B: Enzymatic, 88 . pp. 47-51. ISSN 1381-1177

Full content URL: http://dx.doi.org/10.1016/j.molcatb.2012.11.010


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P450s catalyze a wide spectrum of stereo- and regioselective reactions like hydroxylations, epoxidations and dehydrogenations. Therefore biotransformations with P450s are of great relevance to organic synthesis. The use of isolated enzymes offers advantages over the use of whole cells. A key issue for catalytic applications of isolated P450s is the demand for a continuous electron supply to the heme-group. Mediator driven bioelectrocatalysis can help to overcome this problem.

For mediator driven bioelectrocatalysis the identification of a suitable mediator is crucial for the fast development of an efficient electro enzymatic process. To this end we have developed a computational screening method based on using freely available software. Calculated electron transfer rates were compared with measured product formation rates. The novel in silico procedure allows a faster identification of suitable mediators for electrochemically driven P450 catalyzed reactions and can be used as screening tool. It may also lead to a massive reduction of experimental effort for the development of bioelectrochemical reaction systems in the future.

Keywords:Electron transfer, Electro enzymatic process, Protein docking, P450
Subjects:F Physical Sciences > F100 Chemistry
C Biological Sciences > C700 Molecular Biology, Biophysics and Biochemistry
Divisions:College of Science > School of Mathematics and Physics
ID Code:19389
Deposited On:02 Sep 2016 10:18

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