title: Interaction of brassinolide with essential amino acid residues: a theoretical approach.
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.
authors.affiliation: Laboratorio de Química Computacional y Teórica, Facultad de Química, Universidad de la Habana, 10400 Habana, Cuba. cercis@fq.uh.cu
authors.forename: Cercis
authors.initials: C
authors.lastname: Morera-Boado
authors.forename: Nelaine
authors.initials: N
authors.lastname: Mora-Diez
authors.forename: Luis A
authors.initials: LA
authors.lastname: Montero-Cabrera
authors.forename: Esther
authors.initials: E
authors.lastname: Alonso-Becerra
authors.forename: Raul H
authors.initials: RH
authors.lastname: González-Jonte
authors.forename: Jose M García
authors.initials: JM
authors.lastname: de la Vega
mesh_terms: D000601:Amino Acids, Essential / Q000737:chemistry*; D060406:Brassinosteroids; D002777:Cholestanols / Q000737:chemistry*; D008958:Models, Molecular; D013260:Steroids, Heterocyclic / Q000737:chemistry*; D013816:Thermodynamics
chemical_list: D000601:Amino Acids, Essential; D060406:Brassinosteroids; D002777:Cholestanols; D013260:Steroids, Heterocyclic; C023623:brassinolide