Literature DB >> 14723963

Combining NMR and molecular modelling in a drug delivery context: investigation of the multi-mode inclusion of a new NPY-5 antagonist bromobenzenesulfonamide into beta-cyclodextrin.

Gloria Uccello-Barretta1, Federica Balzano, Giuseppe Sicoli, Carmen Fríglola, Ignacio Aldana, Antonio Monge, Donatella Paolino, Salvatore Guccione.   

Abstract

NMR spectroscopic and molecular modelling methods have been employed to describe the complexation of trans-N-4-[N'-(4-chlorobenzoyl)hydrazinocarbonyl]cyclohexylmethyl-4-bromobenzenesulfonamide, a new chemotype of NPY-5 antagonist, and beta-cyclodextrin, revealing the coexistence of two different kinds of 1:1 complexes where conformational changes of the guest compound with respect to the free state are also detected.

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Year:  2004        PMID： 14723963     DOI： 10.1016/j.bmc.2003.10.033

Source DB:  PubMed          Journal:  Bioorg Med Chem        ISSN： 0968-0896            Impact factor:   3.641


  6 in total

1.  Investigation of the mechanism of enantioseparation of some drug compounds by considering the mobile phase in HPLC by molecular dynamics simulation.

Authors:  Hamideh Barfeii; Zahra Garkani-Nejad; Vahid Saheb
Journal:  J Mol Model       Date:  2019-09-03       Impact factor: 1.810

2.  Computational investigation of a new ion-pair receptor for calix[4]pyrrole.

Authors:  Yong Xia; Xueye Wang; Yu Zhang; Benhua Luo; Yi Liu
Journal:  J Mol Model       Date:  2011-10-01       Impact factor: 1.810

3.  Density functional theory studies on the inclusion complexes of cyclic decapeptide with 1-phenyl-1-propanol enantiomers.

Authors:  Hongge Zhao; Yanyan Zhu; Mingqiong Tong; Juan He; Chunmei Liu; Mingsheng Tang
Journal:  J Mol Model       Date:  2011-05-28       Impact factor: 1.810

4.  Theoretical study of an anti-Markovnikov addition reaction catalyzed by β-cyclodextrin.

Authors:  Xiesi Quan; Shanfeng Yi; Xueye Wang
Journal:  J Mol Model       Date:  2018-03-02       Impact factor: 1.810

5.  DFT study of the per-6-amino-β-cyclodextrin as catalyst in synthesis of 2-aryl-2,3-dihydro-4-quinolones.

Authors:  Yali Wan; Xueye Wang; Na Liu
Journal:  J Mol Model       Date:  2014-08-20       Impact factor: 1.810

6.  Theoretical study on chiral recognition mechanism of methyl mandelate enantiomers on permethylated β-cyclodextrin.

Authors:  Jie-Hua Shi; Zuo-Jing Ding; Ying Hu
Journal:  J Mol Model       Date:  2011-05-20       Impact factor: 1.810
  6 in total

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