Validation of performances of some semiempirical Hamiltonians for predicting molecular structure calculation of natural brassinosteroids: Towards understanding their biological activity by electron exchange effects
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| Title: | Validation of performances of some semiempirical Hamiltonians for predicting molecular structure calculation of natural brassinosteroids: Towards understanding their biological activity by electron exchange effects |
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| Authors: | Morera-Boado, Cercis1, Alonso-Becerra, Esther1, Montero-Cabrera, Luis A.1 luis.montero@quimica.uh.cu, González-Jonte, Raul2 |
| Source: | Journal of Molecular Structure: THEOCHEM. Oct2007, Vol. 819 Issue 1-3, p109-120. 12p. |
| Subjects: | Molecular structure, Chemistry, Chemical structure, Physical sciences |
| Abstract: | Abstract: Calculations on the molecular structure of three natural brassinosteroids using several semiempirical Hamiltonians: MNDO, AM1, PM3, PDDG/MNDO, PDDG/PM3 have been done to test their accuracy for predicting structural features of these molecules when compared with available crystallographic data. The best molecular structures were obtained by AM1 and PDDG/PM3 semiempirical Hamiltonians. The worst performances were observed for MNDO and PDDG/MNDO. Molecular orbitals (i.e. highest occupied molecular orbital (HOMO) and lower unoccupied molecular orbital (LUMO)), electrostatic potential maps, and atomic charges with all semiempirical methods were also calculated. Results showed that the HOMO was always located in the lateral chain and the LUMO in the lactone group of ring B for the three systems analyzed. Lactone group elicited higher electrostatic potentials than hydroxyl groups. Analysis of charges also revealed an accumulation of charges in the lactone group and in the lateral chain. These modelling results explain how the biological activity process of these molecules occurs when there is electron exchange. The results also indicate that the interaction of brassinosteroids with receptors could involve specific areas of the molecule. [Copyright &y& Elsevier] |
| Copyright of Journal of Molecular Structure: THEOCHEM 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 |
| FullText | Text: Availability: 0 |
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| Header | DbId: egs DbLabel: Engineering Source An: 26486457 AccessLevel: 6 PubType: Academic Journal PubTypeId: academicJournal PreciseRelevancyScore: 0 |
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| Items | – Name: Title Label: Title Group: Ti Data: Validation of performances of some semiempirical Hamiltonians for predicting molecular structure calculation of natural brassinosteroids: Towards understanding their biological activity by electron exchange effects – Name: Author Label: Authors Group: Au Data: <searchLink fieldCode="AR" term="%22Morera-Boado%2C+Cercis%22">Morera-Boado, Cercis</searchLink><relatesTo>1</relatesTo><br /><searchLink fieldCode="AR" term="%22Alonso-Becerra%2C+Esther%22">Alonso-Becerra, Esther</searchLink><relatesTo>1</relatesTo><br /><searchLink fieldCode="AR" term="%22Montero-Cabrera%2C+Luis+A%2E%22">Montero-Cabrera, Luis A.</searchLink><relatesTo>1</relatesTo><i> luis.montero@quimica.uh.cu</i><br /><searchLink fieldCode="AR" term="%22González-Jonte%2C+Raul%22">González-Jonte, Raul</searchLink><relatesTo>2</relatesTo> – Name: TitleSource Label: Source Group: Src Data: <searchLink fieldCode="JN" term="%22Journal+of+Molecular+Structure%3A+THEOCHEM%22">Journal of Molecular Structure: THEOCHEM</searchLink>. Oct2007, Vol. 819 Issue 1-3, p109-120. 12p. – Name: Subject Label: Subjects Group: Su Data: <searchLink fieldCode="DE" term="%22Molecular+structure%22">Molecular structure</searchLink><br /><searchLink fieldCode="DE" term="%22Chemistry%22">Chemistry</searchLink><br /><searchLink fieldCode="DE" term="%22Chemical+structure%22">Chemical structure</searchLink><br /><searchLink fieldCode="DE" term="%22Physical+sciences%22">Physical sciences</searchLink> – Name: Abstract Label: Abstract Group: Ab Data: Abstract: Calculations on the molecular structure of three natural brassinosteroids using several semiempirical Hamiltonians: MNDO, AM1, PM3, PDDG/MNDO, PDDG/PM3 have been done to test their accuracy for predicting structural features of these molecules when compared with available crystallographic data. The best molecular structures were obtained by AM1 and PDDG/PM3 semiempirical Hamiltonians. The worst performances were observed for MNDO and PDDG/MNDO. Molecular orbitals (i.e. highest occupied molecular orbital (HOMO) and lower unoccupied molecular orbital (LUMO)), electrostatic potential maps, and atomic charges with all semiempirical methods were also calculated. Results showed that the HOMO was always located in the lateral chain and the LUMO in the lactone group of ring B for the three systems analyzed. Lactone group elicited higher electrostatic potentials than hydroxyl groups. Analysis of charges also revealed an accumulation of charges in the lactone group and in the lateral chain. These modelling results explain how the biological activity process of these molecules occurs when there is electron exchange. The results also indicate that the interaction of brassinosteroids with receptors could involve specific areas of the molecule. [Copyright &y& Elsevier] – Name: AbstractSuppliedCopyright Label: Group: Ab Data: <i>Copyright of Journal of Molecular Structure: THEOCHEM 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: BibEntity: Identifiers: – Type: doi Value: 10.1016/j.theochem.2007.05.034 Languages: – Code: eng Text: English PhysicalDescription: Pagination: PageCount: 12 StartPage: 109 Subjects: – SubjectFull: Molecular structure Type: general – SubjectFull: Chemistry Type: general – SubjectFull: Chemical structure Type: general – SubjectFull: Physical sciences Type: general Titles: – TitleFull: Validation of performances of some semiempirical Hamiltonians for predicting molecular structure calculation of natural brassinosteroids: Towards understanding their biological activity by electron exchange effects Type: main BibRelationships: HasContributorRelationships: – PersonEntity: Name: NameFull: Morera-Boado, Cercis – PersonEntity: Name: NameFull: Alonso-Becerra, Esther – PersonEntity: Name: NameFull: Montero-Cabrera, Luis A. – PersonEntity: Name: NameFull: González-Jonte, Raul IsPartOfRelationships: – BibEntity: Dates: – D: 01 M: 10 Text: Oct2007 Type: published Y: 2007 Identifiers: – Type: issn-print Value: 01661280 Numbering: – Type: volume Value: 819 – Type: issue Value: 1-3 Titles: – TitleFull: Journal of Molecular Structure: THEOCHEM Type: main |
| ResultId | 1 |
