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A theoretical approach to the solvation of brassinosteroids

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Title: A theoretical approach to the solvation of brassinosteroids
Authors: Morera-Boado, Cercis1, Alonso-Becerra, Esther1 esther@fq.uh.cu, González-Jonte, Raúl2, Montero-Cabrera, Luis Alberto1, García-de-la-Vega, José Manuel2
Source: Journal of Molecular Graphics & Modelling. Jan2009, Vol. 27 Issue 5, p600-610. 11p.
Subjects: Brassinosteroids, Density functionals, Mathematical transformations, Solvation
Abstract: Abstract: The interaction of three different brassinosteroids with water was studied by the Multiple Minima Hypersurface (MMH) procedure to model molecular interactions explicitly. The resulting thermodynamic data give useful information on properties of molecular association with water. This application can serve as a tool for future investigations and modelling concerning interactions of brassinosteroids with receptor proteins in plants. DFT/B3LYP calculations were also made in order to correlate and test the performance of the current AM1 Hamiltonian calculations of these complexes, which are inherent to MMH routine. Diol functionalities located in ring A and lateral chain appears as the sites that show the highest affinity to water. The oxalactone group does not appear to be a key structural requirement in the association with water. Parallel calculations with a “polarizable continuum method” (PCM) agreed with the reported experimental order of biological activities, where Brassinolide exhibited the best solubility features. [Copyright &y& Elsevier]
Copyright of Journal of Molecular Graphics & Modelling is the property of Elsevier B.V. and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.)
Database: Engineering Source
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Header DbId: egs
DbLabel: Engineering Source
An: 35928864
AccessLevel: 6
PubType: Academic Journal
PubTypeId: academicJournal
PreciseRelevancyScore: 0
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  Data: A theoretical approach to the solvation of brassinosteroids
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  Data: <searchLink fieldCode="JN" term="%22Journal+of+Molecular+Graphics+%26+Modelling%22">Journal of Molecular Graphics & Modelling</searchLink>. Jan2009, Vol. 27 Issue 5, p600-610. 11p.
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  Data: <searchLink fieldCode="DE" term="%22Brassinosteroids%22">Brassinosteroids</searchLink><br /><searchLink fieldCode="DE" term="%22Density+functionals%22">Density functionals</searchLink><br /><searchLink fieldCode="DE" term="%22Mathematical+transformations%22">Mathematical transformations</searchLink><br /><searchLink fieldCode="DE" term="%22Solvation%22">Solvation</searchLink>
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  Label: Abstract
  Group: Ab
  Data: Abstract: The interaction of three different brassinosteroids with water was studied by the Multiple Minima Hypersurface (MMH) procedure to model molecular interactions explicitly. The resulting thermodynamic data give useful information on properties of molecular association with water. This application can serve as a tool for future investigations and modelling concerning interactions of brassinosteroids with receptor proteins in plants. DFT/B3LYP calculations were also made in order to correlate and test the performance of the current AM1 Hamiltonian calculations of these complexes, which are inherent to MMH routine. Diol functionalities located in ring A and lateral chain appears as the sites that show the highest affinity to water. The oxalactone group does not appear to be a key structural requirement in the association with water. Parallel calculations with a “polarizable continuum method” (PCM) agreed with the reported experimental order of biological activities, where Brassinolide exhibited the best solubility features. [Copyright &y& Elsevier]
– Name: AbstractSuppliedCopyright
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  Data: <i>Copyright of Journal of Molecular Graphics & Modelling is the property of Elsevier B.V. and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract.</i> (Copyright applies to all Abstracts.)
PLink https://search.ebscohost.com/login.aspx?direct=true&site=eds-live&db=egs&AN=35928864
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      – Type: doi
        Value: 10.1016/j.jmgm.2008.09.013
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      – Code: eng
        Text: English
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      Pagination:
        PageCount: 11
        StartPage: 600
    Subjects:
      – SubjectFull: Brassinosteroids
        Type: general
      – SubjectFull: Density functionals
        Type: general
      – SubjectFull: Mathematical transformations
        Type: general
      – SubjectFull: Solvation
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            NameFull: Alonso-Becerra, Esther
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            NameFull: González-Jonte, Raúl
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            NameFull: Montero-Cabrera, Luis Alberto
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            NameFull: García-de-la-Vega, José Manuel
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              Text: Jan2009
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              Y: 2009
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