Please use this identifier to cite or link to this item: https://ir.swu.ac.th/jspui/handle/123456789/12206
ชื่อเรื่อง: Molecular Docking as a Promising Predictive Model for Silver Nanoparticle-Mediated Inhibition of Cytochrome P450 Enzymes
ผู้แต่ง: Wasukan N.
Kuno M.
Maniratanachote R.
Keywords: Amino acids
Biochemistry
Metal ions
Metal nanoparticles
Molecular modeling
Quantum theory
Silver nanoparticles
Amino acid residues
Cytochrome p450 enzymes
Oxidative metabolism
Potential inhibition
Predictive modeling
Rat liver microsomes
Silver nanoparticles (AgNps)
Specific inhibitors
Enzyme inhibition
cytochrome P450
cytochrome P450 inhibitor
isoenzyme
metal nanoparticle
silver
chemistry
metabolism
molecular docking
protein conformation
thermodynamics
Cytochrome P-450 Enzyme Inhibitors
Cytochrome P-450 Enzyme System
Isoenzymes
Metal Nanoparticles
Molecular Docking Simulation
Protein Conformation
Silver
Thermodynamics
วันที่เผยแพร่: 2019
บทคัดย่อ: Cytochrome P450 (CYP) enzymes are responsible for oxidative metabolisms of a large number of xenobiotics. In this study, we investigated interactions of silver nanoparticles (AgNPs) and silver ions (Ag+) with six CYP isoforms, namely, CYP1A2, CYP2C9, CYP2C19, CYP2D6, CYP2E1, and CYP3A4, within CYP-specific inhibitor-binding pockets by molecular docking and quantum mechanical (QM) calculations. The docking results revealed that the Ag3 cluster, not Ag+, interacted with key amino acids of CYP2C9, CYP2C19, and CYP2D6 within a distance of about 3 Å. Moreover, the QM analysis confirmed that the amino acid residues of these CYP enzymes strongly interacted with the Ag3 cluster, providing more insight into the mechanism of the potential inhibition of CYP enzyme activities. Interestingly, these results are consistent with previous in vitro data indicating that AgNPs inhibited activities of CYP2C and CYP2D in rat liver microsomes. It is suggested that the Ag3 cluster is a minimal unit of AgNPs for in silico modeling. In summary, we demonstrated that molecular docking, together with QM analysis, is a promising tool to predict AgNP-mediated CYP inhibition. These methods are useful for deeper understanding of reaction mechanisms and could be used for other nanomaterials. © 2019 American Chemical Society.
URI: https://ir.swu.ac.th/jspui/handle/123456789/12206
https://www.scopus.com/inward/record.uri?eid=2-s2.0-85076392241&doi=10.1021%2facs.jcim.9b00572&partnerID=40&md5=03136cba8976db45d3d72f419cb6d2e7
ISSN: 15499596
Appears in Collections:Scopus 1983-2021

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