About: Time series of RMSD values for 100 ns of MD simulations for complex CYP–NNN

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Insight into the Interaction Mechanism of Nicotine, NNK, and NNN with Cytochrome P450 2A13 Based on Molecular Dynamics Simulation

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Details.

Scientist
Jorddy Neves
Protein
Cytochrome P450 2A13
Ligand
nicotine
Simulation Duration
100ns
InChIKey
SNICXCGAKADSCV-JTQLQIEISA-N
SMILES
CN1CCC[C@H]1C2=CN=CC=C2
Molecular Formula
C10H14N2
Protein Details
"The cytochrome 34 2A13 is involved in nicotine metabolism and in the activation of the pro-carcinogenic agents NNK and 35 NNN, by means of α-hydroxylation reactions."
Ligand Details
May play a role in preventing the intracellular formation of nicotine blue semiquinone radicals, which by redox cycling would lead to the formation of toxic reactive oxygen species. Besides nicotine blue, several other quinones are reduced by nboR.
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