Molecular DFT Investigation on the Inclusion Complexation of Benzo[a]pyrene with γ-Cyclodextrin

被引：1
作者：
Mesri, Nadia [1 ,2 ]
Belhocine, Youghourta [3 ]
Messikh, Nabil [3 ]
Sayede, Adlane [4 ]
Mouffok, Benali [1 ]
机构：
[1] Univ Djillali Liabes Sidi Bel Abbes, Fac Sci Exactes, Lab Synthese Informat Environm LSIE, Sidi Bel Abbes 22000, Algeria
[2] Univ Mustapha Stambouli, Fac Sci & Technol, Dept TC Sci & Tech, Mascara 29000, Algeria
[3] 20 August 1955 Univ Skikda, Fac Technol, Dept Petrochem & Proc Engn, Skikda 21000, Algeria
[4] Unite Catalyse & Chim Solide UCCS, UMR 8181, Villeneuve Dascq, France
来源：
MACROHETEROCYCLES | 2021年 / 14卷 / 02期
关键词：
gamma-Cyclodextrin; benzo[a]pyrene; inclusion complex; DFT calculations; Van der Waals interactions; POLYCYCLIC AROMATIC-HYDROCARBONS; TOXIC EQUIVALENCY FACTORS; REDUCED DENSITY GRADIENT; BETA-CYCLODEXTRIN; BASIS-SETS; MODEL; GUEST; BIOAVAILABILITY; BENZO(A)PYRENE; ADSORPTION;
D O I：
10.6060/mhc210337m
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
The complexation process between benzo[a]pyrene (BaP) and gamma-cyclodextrin (gamma-CD) was computationally studied using DFT methodology. Several initial configurations of the interaction of BaP with gamma-CD were explored to determine the most stable inclusion complex. According to the calculated complexation energies, the BaP/gamma-CD complex is found to be the most favorable energetically when the BaP guest is totally entrapped into gamma-CD cavity. The inclusion process involving the encapsulation of two guests BaP in the cavity of gamma-CD is also thermodynamically favored. Van der Waals interactions play a determinant role in stabilizing BaP/gamma-CD and 2BaP/gamma-CD complexes.
引用
收藏
页码：164 / 170
页数：7
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