Biological Activities and Molecular Docking of Brassinosteroids 24-Norcholane Type Analogs

International Journal of Molecular Sciences
Katy DíazYamilet Coll

Abstract

The 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...Continue Reading

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Citations

Jan 16, 2021·International Journal of Molecular Sciences·Juan Pablo Figueroa-MacíasLuis Espinoza
Mar 7, 2021·Molecules : a Journal of Synthetic Chemistry and Natural Product Chemistry·Karoll FerrerLuis Espinoza
Aug 8, 2021·Molecules : a Journal of Synthetic Chemistry and Natural Product Chemistry·Uzma ArshadTahir Mehmood
Sep 26, 2021·Molecular Biotechnology·Rohit PatelMeenu Saraf

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Methods Mentioned

BETA
Assay

Software Mentioned

AMBER
pdb2pqr
ChemDraw Professional
AutoDock Vina
LigPlot +
Auto Dock Vina
MOPAC
Chem3D
Vina
PROPKA

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