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Int. J. Mol. Sci. 2017, 18(12), 2734; doi:10.3390/ijms18122734

Insights into the Structural Requirements of Potent Brassinosteroids as Vegetable Growth Promoters Using Second-Internode Elongation as Biological Activity: CoMFA and CoMSIA Studies

1
Departamento de Química, Universidad Técnica Federico Santa María, Av. España No. 1680, Valparaíso 2340000, Chile
2
Instituto de Química y Bioquímica, Facultad de Ciencias, Universidad de Valparaíso, Casilla 5030, Avda. Gran Bretaña 1111, Playa Ancha, Valparaíso 2360102, Chile
3
Centro de Investigación Farmacopea Chilena (CIFAR), Universidad de Valparaíso, Casilla 5030, Avda. Gran Bretaña 1111, Playa Ancha, Valparaíso 2360102, Chile
*
Authors to whom correspondence should be addressed.
Received: 30 November 2017 / Revised: 13 December 2017 / Accepted: 14 December 2017 / Published: 17 December 2017
(This article belongs to the Section Molecular Botany)
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Abstract

In the present study, we have employed the ligand-based drug design technique, 3D-QSAR, through a comparative molecular field analysis (CoMFA) and a comparative molecular similarity indices analysis (CoMSIA) to determine the key factors for the plant growth promoting activity of brassinosteroids reported in literature, using the bean second-internode bioassay measured on two groups of compounds with different molar concentrations. This is the first 3D-QSAR study using the second internode elongation as biological activity. These results provide useful ideas for the design of new molecules, which could be explored in the future to identify novel vegetable growth promoters with similar or greater biological activity than natural brassinosteroids. The reliability of this study was supported by the robust statistical parameters obtained from CoMFA (Model A, r2pred = 0.751; Model B, r2pred = 0.770) and CoMSIA (Model A, r2pred = 0.946; Model B, r2pred = 0.923) analysis. View Full-Text
Keywords: brassinosteroids; bean second-internode; 3D-QSAR; CoMFA; CoMSIA; plant steroids; vegetable growth promoters brassinosteroids; bean second-internode; 3D-QSAR; CoMFA; CoMSIA; plant steroids; vegetable growth promoters
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This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited. (CC BY 4.0).

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Ferrer-Pertuz, K.; Espinoza, L.; Mella, J. Insights into the Structural Requirements of Potent Brassinosteroids as Vegetable Growth Promoters Using Second-Internode Elongation as Biological Activity: CoMFA and CoMSIA Studies. Int. J. Mol. Sci. 2017, 18, 2734.

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