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

Tobacco smoke contains various cancer-causing toxic substances, including nicotine and nitrosamines 4-(methylnitrosamino)-1-(3-pyridyl)-1-butanone (NNK) and N′-nitrosonornicotine (NNN). The cytochrome 2A13 is involved in nicotine metabolism and in the activation of the pro-carcinogenic agents NNK an...

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Veröffentlicht in:	Journal of chemical information and modeling 2020-02, Vol.60 (2), p.766-776
Hauptverfasser:	Neves Cruz, Jorddy, Santana de Oliveira, Mozaniel, Gomes Silva, Sebastião, Pedro da Silva Souza Filho, Antonio, Santiago Pereira, Daniel, Lima e Lima, Anderson Henrique, de Aguiar Andrade, Eloisa Helena
Format:	Artikel
Sprache:	eng
Schlagworte:	Aryl Hydrocarbon Hydroxylases - chemistry Aryl Hydrocarbon Hydroxylases - metabolism Biocatalysis Biotransformation Carcinogens Catalytic Domain Cytochrome Cytochromes P450 Free energy Hydrogen bonds Hydroxylation Molecular Docking Simulation Molecular dynamics Molecular Dynamics Simulation Nicotine Nicotine - metabolism Nitrosamines - metabolism Principal components analysis Subgroups Substrates Tobacco
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