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Biological activities and molecular docking of brassinosteroids 24-norcholane type analogs

dc.contributor.authorDíaz K.
dc.contributor.authorEspinoza L.
dc.contributor.authorCarvajal R.
dc.contributor.authorConde-González M.
dc.contributor.authorNiebla V.
dc.contributor.authorOlea A.F.
dc.contributor.authorColl Y.
dc.date.accessioned2020-09-02T22:16:49Z
dc.date.available2020-09-02T22:16:49Z
dc.date.issued2020
dc.identifier10.3390/ijms21051832
dc.identifier.citation21, 5, -
dc.identifier.issn16616596
dc.identifier.urihttps://hdl.handle.net/20.500.12728/4347
dc.descriptionThe quest and design of new brassinosteroids analogs is a matter of current interest. Herein, the effect of short alkyl side chains and the configuration at C22 on the growth-promoting activity of a series of new brassinosteroid 24-norcholan-type analogs have been evaluated by the rice leaf inclination test using brassinolide as positive control. The highest activities were found for triol 3 with a C22(S) configuration and monobenzoylated derivatives. A docking study of these compounds into the active site of the Brassinosteroid Insensitive 1(BRI1)–ligand–BRI1-Associated Receptor Kinase 1 (BAK1) complex was performed using AutoDock Vina, and protein–ligand contacts were analyzed using LigPlot+ . The results suggest that the hydrophobic interactions of ligands with the receptor BRI1LRR and hydrogen bonding with BAK1 in the complex are important for ligand recognition. For monobenzoylated derivatives, the absence of the hydrophobic end in the alkyl chain seems to be compensated by the benzoyl group. Thus, it would be interesting to determine if this result depends on the nature of the substituent group. Finally, mixtures of S/R triols 3/4 exhibit activities that are comparable or even better than those found for brassinolide. Thus, these compounds are potential candidates for application in agriculture to improve the growth and yield of plants against various types of biotic and abiotic stress. © 2020 by the authors. Licensee MDPI, Basel, Switzerland.
dc.language.isoen
dc.publisherMDPI AG
dc.subjectBAK1 complex
dc.subjectBiological activities
dc.subjectBR1
dc.subjectBrassinosteroid analogs
dc.subjectMixture of analogs
dc.subjectMolecular docking
dc.subjectbrassinolide
dc.subjectbrassinosteroid
dc.subjectbrassinosteroid derivative
dc.subjectbrassinosteroid insensitive 1 associated receptor kinase 1
dc.subjectcastasterone
dc.subjectplant protein
dc.subjectunclassified drug
dc.subjectabiotic stress
dc.subjectArticle
dc.subjectbiological activity
dc.subjectchemical structure
dc.subjectconcentration (parameter)
dc.subjectcontrolled study
dc.subjectdihydroxylation
dc.subjectenzyme active site
dc.subjectgermination
dc.subjecthydrogen bond
dc.subjecthydrophobicity
dc.subjectmolecular docking
dc.subjectnonhuman
dc.subjectplant growth
dc.subjectplant yield
dc.subjectrice
dc.subjectstructure activity relation
dc.subjectsynthesis
dc.titleBiological activities and molecular docking of brassinosteroids 24-norcholane type analogs
dc.typeArticle


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