Computational evaluation of bonding between aflatoxin B1 and smectite

被引:41
作者
Deng, Youjun [1 ]
Szczerba, Marek [2 ]
机构
[1] Texas A&M Univ, Dept Soil & Crop Sci, College Stn, TX 77843 USA
[2] Polish Acad Sci, Inst Geol Sci, Krakow Res Ctr, PL-31002 Krakow, Poland
关键词
Aflatoxin B1; Smectite; Bonding; Simulation; CRYSTAL-STRUCTURES; NOVASIL CLAY; HIGH-RISK; ADSORPTION; ELIMINATION; GHANAIANS;
D O I
10.1016/j.clay.2011.07.007
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
Certain smectites can effectively adsorb aflatoxin B-1 but the interaction between the toxin and smectites is still poorly understood. The objective of this study was to computationally evaluate the bonding mechanism between aflatoxin B-1 and smectite. Geometry optimization, net atomic charge distribution, vibration frequency and vibration intensity computations were performed for aflatoxin B-1 and cation-aflatoxin B-1 complexes. Molecular dynamics simulation was conducted for moist and dehydrated aflatoxin B-1-Na-smectite complexes. The computed energies, net atomic charge distribution, and molecular dynamics simulations consistently revealed that the two carbonyl oxygen were the most important interacting sites with exchange cations and H2O in smectite interlayer. The two dihydrofuran oxygen had much less contribution to the bonding. Substantial charge redistribution and bond length changes occurred when cation-aflatoxin B-1 complexes formed. The computed vibration frequency shifts and vibration intensity changes were in excellent agreement with experimental observations reported in the literature. The calculations confirmed the importance of carbonyl groups in the bonding of aflatoxin to smectite and revealed more subtle interactions between exchange cations and the dihydrofuran oxygen. (C) 2011 Elsevier B.V. All rights reserved.
引用
收藏
页码:26 / 33
页数:8
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