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Interaction of brassinolide with essential amino acid residues: A theoretical approach

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Title: Interaction of brassinolide with essential amino acid residues: A theoretical approach
Authors: Morera-Boado, Cercis1,2 cercis@fq.uh.cu, Mora-Diez, Nelaine2,3 nmora@tru.ca, Montero-Cabrera, Luis A.1 lmc@fq.uh.cu, Alonso-Becerra, Esther1 esther@fq.uh.cu, González-Jonte, Raul H.2 raul.gonzalezjonte@uam.es, de la Vega, Jose M. García2 garcia.delavega@uam.es
Source: Journal of Molecular Graphics & Modelling. Apr2010, Vol. 28 Issue 7, p604-611. 8p.
Subjects: Brassinolide, Amino acids, Brassinosteroids, Hypersurfaces, Density functionals, Mathematical optimization, Molecule-molecule collisions
Abstract: Abstract: The interaction of the most active natural brassinosteroid, brassinolide, with the twenty natural amino acids is studied applying the multiple minima hypersurface method to model the molecular interactions explicitly. The resulting thermodynamic data gives useful information about the amino acids with the greatest association for brassinolide and the stabilities of such complexes. Density functional theory (DFT) optimizations were further carried out to test the performance of semiempirical calculations. Additional calculations with a more accurate DFT method were performed to explore the formation of this type of molecular complexes. The semiempirical geometries and stability order of these complexes are in good agreement with the DFT calculations. Each group of amino acids possesses a preferential zone of interaction with brassinolide, forming the polar-charged amino acids the most stable complexes. This study could contribute to future investigations of the interaction of brassinosteroids with the receptor protein in plants. [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: 48260350
AccessLevel: 6
PubType: Academic Journal
PubTypeId: academicJournal
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  Data: Interaction of brassinolide with essential amino acid residues: A theoretical approach
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  Data: <searchLink fieldCode="AR" term="%22Morera-Boado%2C+Cercis%22">Morera-Boado, Cercis</searchLink><relatesTo>1,2</relatesTo><i> cercis@fq.uh.cu</i><br /><searchLink fieldCode="AR" term="%22Mora-Diez%2C+Nelaine%22">Mora-Diez, Nelaine</searchLink><relatesTo>2,3</relatesTo><i> nmora@tru.ca</i><br /><searchLink fieldCode="AR" term="%22Montero-Cabrera%2C+Luis+A%2E%22">Montero-Cabrera, Luis A.</searchLink><relatesTo>1</relatesTo><i> lmc@fq.uh.cu</i><br /><searchLink fieldCode="AR" term="%22Alonso-Becerra%2C+Esther%22">Alonso-Becerra, Esther</searchLink><relatesTo>1</relatesTo><i> esther@fq.uh.cu</i><br /><searchLink fieldCode="AR" term="%22González-Jonte%2C+Raul+H%2E%22">González-Jonte, Raul H.</searchLink><relatesTo>2</relatesTo><i> raul.gonzalezjonte@uam.es</i><br /><searchLink fieldCode="AR" term="%22de+la+Vega%2C+Jose+M%2E+García%22">de la Vega, Jose M. García</searchLink><relatesTo>2</relatesTo><i> garcia.delavega@uam.es</i>
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  Data: <searchLink fieldCode="JN" term="%22Journal+of+Molecular+Graphics+%26+Modelling%22">Journal of Molecular Graphics & Modelling</searchLink>. Apr2010, Vol. 28 Issue 7, p604-611. 8p.
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  Data: <searchLink fieldCode="DE" term="%22Brassinolide%22">Brassinolide</searchLink><br /><searchLink fieldCode="DE" term="%22Amino+acids%22">Amino acids</searchLink><br /><searchLink fieldCode="DE" term="%22Brassinosteroids%22">Brassinosteroids</searchLink><br /><searchLink fieldCode="DE" term="%22Hypersurfaces%22">Hypersurfaces</searchLink><br /><searchLink fieldCode="DE" term="%22Density+functionals%22">Density functionals</searchLink><br /><searchLink fieldCode="DE" term="%22Mathematical+optimization%22">Mathematical optimization</searchLink><br /><searchLink fieldCode="DE" term="%22Molecule-molecule+collisions%22">Molecule-molecule collisions</searchLink>
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  Label: Abstract
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  Data: Abstract: The interaction of the most active natural brassinosteroid, brassinolide, with the twenty natural amino acids is studied applying the multiple minima hypersurface method to model the molecular interactions explicitly. The resulting thermodynamic data gives useful information about the amino acids with the greatest association for brassinolide and the stabilities of such complexes. Density functional theory (DFT) optimizations were further carried out to test the performance of semiempirical calculations. Additional calculations with a more accurate DFT method were performed to explore the formation of this type of molecular complexes. The semiempirical geometries and stability order of these complexes are in good agreement with the DFT calculations. Each group of amino acids possesses a preferential zone of interaction with brassinolide, forming the polar-charged amino acids the most stable complexes. This study could contribute to future investigations of the interaction of brassinosteroids with the receptor protein in plants. [Copyright &y& Elsevier]
– Name: AbstractSuppliedCopyright
  Label:
  Group: Ab
  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.)
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RecordInfo BibRecord:
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      – Type: doi
        Value: 10.1016/j.jmgm.2009.12.006
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      – Code: eng
        Text: English
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      Pagination:
        PageCount: 8
        StartPage: 604
    Subjects:
      – SubjectFull: Brassinolide
        Type: general
      – SubjectFull: Amino acids
        Type: general
      – SubjectFull: Brassinosteroids
        Type: general
      – SubjectFull: Hypersurfaces
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      – SubjectFull: Density functionals
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      – SubjectFull: Mathematical optimization
        Type: general
      – SubjectFull: Molecule-molecule collisions
        Type: general
    Titles:
      – TitleFull: Interaction of brassinolide with essential amino acid residues: A theoretical approach
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            NameFull: Montero-Cabrera, Luis A.
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            NameFull: González-Jonte, Raul H.
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              Text: Apr2010
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              Y: 2010
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              Value: 28
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