Literature DB >> 14530928

Molecular recognition between 4a S/R-galanthamine diastereoisomers and alpha-cyclodextrin.

Ming Sun1, Xiaohong Liu, Liushui Yan, Guoan Luo, Yufen Zhao.   

Abstract

Molecular recognition between 4a S/R-galanthamine diastereoisomers (1: 4a S-galanthamine;2: 4a R-galanthamine) and alpha-cyclodextrin (alpha-CD) were studied by use of docking and molecular dynamics (MD) simulation approaches. The binding energy of constructed 2...alpha-CD complexes is approximately 17 kcal mol(-1) lower than that of 1...alpha-CD, implying a stronger binding ability of 2 with alpha-CD than that of1. The theoretical modeling result is consistent with our previous CZE result, which demonstrated that alpha-CD is an efficient chiral additive for separating 1 and 2. The modeling result also indicates that both hydrophobic interaction and H-bond force may work as major factors for molecular recognition between the galanthamine diastereoisomers and alpha-CD.

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Year:  2003        PMID： 14530928     DOI： 10.1007/s00894-003-0162-9

Source DB:  PubMed          Journal:  J Mol Model        ISSN： 0948-5023            Impact factor:   1.810


  11 in total

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Journal:  Angew Chem Int Ed Engl       Date:  2001-12-17       Impact factor: 15.336

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Journal:  Angew Chem Int Ed Engl       Date:  2002-08-02       Impact factor: 15.336

4.  Structure and energetics of ligand binding to proteins: Escherichia coli dihydrofolate reductase-trimethoprim, a drug-receptor system.

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Journal:  Pharmacoeconomics       Date:  2002       Impact factor: 4.981

7.  Three-dimensional structure of a complex of galanthamine (Nivalin) with acetylcholinesterase from Torpedo californica: implications for the design of new anti-Alzheimer drugs.

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8.  A 5-month, randomized, placebo-controlled trial of galantamine in AD. The Galantamine USA-10 Study Group.

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Journal:  Angew Chem Int Ed Engl       Date:  2001       Impact factor: 15.336

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Authors:  A L Harvey
Journal:  Pharmacol Ther       Date:  1995       Impact factor: 12.310
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  3 in total

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Journal:  J Mol Model       Date:  2005-05-18       Impact factor: 1.810

2.  A model for the shuttle motions of puerarin and daidzin inside the cavity of β-cyclodextrin in aqueous acetic acid: insights from molecular dynamics simulations.

Authors:  Haiyang Zhang; Wei Feng; Cong Li; Yongqin Lv; Tianwei Tan
Journal:  J Mol Model       Date:  2011-04-27       Impact factor: 1.810

3.  Structures of inclusion complexes of halogenbenzoic acids and alpha-cyclodextrin based on AM1 calculations.

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Journal:  J Mol Model       Date:  2006-02-23       Impact factor: 1.810
  3 in total

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