Effect of β-cyclodextrin on the hydrolisis of N-phenylphtalamide and N-adamantylphtalamide - A two-sided semiempirical approach

Complexes of β-cyclodextrin including N-phenylphtalamide, N-adamantylphtalamide or their respective intermediates occurring during intramolecular amide hydrolysis were calculated by means of the PM3 and molecular mechanics programs. Structural features of the complexes, energy changes and mutual int...

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Detalles Bibliográficos
Autores principales: Granados, A.M., De Rossi, R.H., Barbiric, D.A., Castro, E.A.
Formato: JOUR
Materias:
Cyclodextrins
Inclusion complexes
Phtalamides
amide
beta cyclodextrin
n adamantylphthalamide
n phenylphthalamide
unclassified drug
article
calculation
chemical interaction
crystal structure
energy
hydrogen bond
hydrolysis
molecular mechanics
Acceso en línea:http://hdl.handle.net/20.500.12110/paper_01661280_v619_n1-3_p91_Granados
Aporte de:
Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires
id todo:paper_01661280_v619_n1-3_p91_Granados
record_format dspace
spelling todo:paper_01661280_v619_n1-3_p91_Granados2023-10-03T15:03:30Z Effect of β-cyclodextrin on the hydrolisis of N-phenylphtalamide and N-adamantylphtalamide - A two-sided semiempirical approach Granados, A.M. De Rossi, R.H. Barbiric, D.A. Castro, E.A. Cyclodextrins Inclusion complexes Phtalamides amide beta cyclodextrin n adamantylphthalamide n phenylphthalamide unclassified drug article calculation chemical interaction crystal structure energy hydrogen bond hydrolysis molecular mechanics Complexes of β-cyclodextrin including N-phenylphtalamide, N-adamantylphtalamide or their respective intermediates occurring during intramolecular amide hydrolysis were calculated by means of the PM3 and molecular mechanics programs. Structural features of the complexes, energy changes and mutual interactions are comparatively analyzed in order to explain the behavior differences that were experimentally observed between the two-substrate families. Some convergence characteristics are also commented. © 2002 Elsevier Science B.V. All rights reserved. JOUR info:eu-repo/semantics/openAccess http://creativecommons.org/licenses/by/2.5/ar http://hdl.handle.net/20.500.12110/paper_01661280_v619_n1-3_p91_Granados
institution Universidad de Buenos Aires
institution_str I-28
repository_str R-134
collection Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA)
topic Cyclodextrins
Inclusion complexes
Phtalamides
amide
beta cyclodextrin
n adamantylphthalamide
n phenylphthalamide
unclassified drug
article
calculation
chemical interaction
crystal structure
energy
hydrogen bond
hydrolysis
molecular mechanics
spellingShingle Cyclodextrins
Inclusion complexes
Phtalamides
amide
beta cyclodextrin
n adamantylphthalamide
n phenylphthalamide
unclassified drug
article
calculation
chemical interaction
crystal structure
energy
hydrogen bond
hydrolysis
molecular mechanics
Granados, A.M.
De Rossi, R.H.
Barbiric, D.A.
Castro, E.A.
Effect of β-cyclodextrin on the hydrolisis of N-phenylphtalamide and N-adamantylphtalamide - A two-sided semiempirical approach
topic_facet Cyclodextrins
Inclusion complexes
Phtalamides
amide
beta cyclodextrin
n adamantylphthalamide
n phenylphthalamide
unclassified drug
article
calculation
chemical interaction
crystal structure
energy
hydrogen bond
hydrolysis
molecular mechanics
description Complexes of β-cyclodextrin including N-phenylphtalamide, N-adamantylphtalamide or their respective intermediates occurring during intramolecular amide hydrolysis were calculated by means of the PM3 and molecular mechanics programs. Structural features of the complexes, energy changes and mutual interactions are comparatively analyzed in order to explain the behavior differences that were experimentally observed between the two-substrate families. Some convergence characteristics are also commented. © 2002 Elsevier Science B.V. All rights reserved.
format JOUR
author Granados, A.M.
De Rossi, R.H.
Barbiric, D.A.
Castro, E.A.
author_facet Granados, A.M.
De Rossi, R.H.
Barbiric, D.A.
Castro, E.A.
author_sort Granados, A.M.
title Effect of β-cyclodextrin on the hydrolisis of N-phenylphtalamide and N-adamantylphtalamide - A two-sided semiempirical approach
title_short Effect of β-cyclodextrin on the hydrolisis of N-phenylphtalamide and N-adamantylphtalamide - A two-sided semiempirical approach
title_full Effect of β-cyclodextrin on the hydrolisis of N-phenylphtalamide and N-adamantylphtalamide - A two-sided semiempirical approach
title_fullStr Effect of β-cyclodextrin on the hydrolisis of N-phenylphtalamide and N-adamantylphtalamide - A two-sided semiempirical approach
title_full_unstemmed Effect of β-cyclodextrin on the hydrolisis of N-phenylphtalamide and N-adamantylphtalamide - A two-sided semiempirical approach
title_sort effect of β-cyclodextrin on the hydrolisis of n-phenylphtalamide and n-adamantylphtalamide - a two-sided semiempirical approach
url http://hdl.handle.net/20.500.12110/paper_01661280_v619_n1-3_p91_Granados
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