Inclusion process of tetracycline in β and γ-cyclodextrins: A theoretical investigation

被引：21

作者：

Costa, Mercia A. S. ^{[1
]}

Anconi, Cleber P. A. ^{[2
]}

Dos Santos, Helio F. ^{[3
]}

De Almeida, Wagner B. ^{[4
]}

Nascimento, Clebio S., Jr. ^{[1
]}

机构：

[1] Univ Fed Sao Joao Del Rei UFSJ, Dept Ciencias Nat DCNAT, Lab Quim Teor & Computac, BR-36301160 Sao Joao Del Rei, MG, Brazil

[2] Univ Fed Lavras UFLA, Dept Quim, Lab Quim Fundamental, BR-37200000 Lavras, MG, Brazil

[3] Univ Fed Juiz de Fora UFJF, ICE, Dept Quim, Nucleo Estudos Quim Computac, Juiz De Fora, MG, Brazil

[4] Univ Fed Fluminense, Inst Quim, Dept Quim Inorgan, BR-24020141 Niteroi, RJ, Brazil

来源：

CHEMICAL PHYSICS LETTERS | 2015年 / 626卷

关键词：

CHEMICALLY-MODIFIED TETRACYCLINES; MATRIX-METALLOPROTEINASE; CORRELATION-ENERGY; DRUG-DELIVERY; APPROXIMATION; COMPLEX; 5A; 6-ANHYDROTETRACYCLINE; ANHYDROTETRACYCLINE; THERMODYNAMICS; ANTIBIOTICS;

D O I：

10.1016/j.cplett.2015.03.016

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：

The present Letter reports results from a comprehensive theoretical analysis of the inclusion process involving the tetracycline (TC) by beta and gamma-cyclodextrin (CD). Structure and stabilization energies were calculated, both in gas phase and aqueous solution, using a sequential methodology based on semiempirical and density functional theory (DFT) calculations. By the results, a qualitative structure-property relationship could be established with two main structural features being relevant for inclusion complex stabilization: (i) the depth of inclusion, which favors the hydrophobic contact inside the cavity of CDs and (ii) the hydrogen bonds established between guest and host molecules. (C) 2015 Elsevier B.V. All rights reserved.

引用

页码：80 / 84

页数：5

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