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Selenoglycosides in silico: ab initio-derived reparameterization of MM4, conformational analysis using histo-blood group ABH antigens and lectin docking as indication for potential of bioactivity.
Strino, Francesco; Lii, Jenn-Huei; Koppisetty, Chaitanya A K; Nyholm, Per-Georg; Gabius, Hans-Joachim.
Afiliación
  • Strino F; Institute of Biomedicine/Section of Medical Biochemistry, University of Gothenburg, Medicinaregatan 9, Gothenburg, Sweden.
J Comput Aided Mol Des ; 24(12): 1009-21, 2010 Dec.
Article en En | MEDLINE | ID: mdl-20976527
The identification of glycan epitopes such as the histo-blood group ABH determinants as docking sites for bacterial/viral infections and signals in growth regulation fuels the interest to develop non-hydrolysable mimetics for therapeutic applications. Inevitably, the required substitution of the linkage oxygen atom will alter the derivative's topology. Our study addresses the question of the impact of substitution of oxygen by selenium. In order to characterize spatial parameters and flexibility of selenoglycosides, we first performed ab initio calculations on model compounds to refine the MM4 force field. The following application of the resulting MM4R version appears to reduce the difference to ab initio data when compared to using the MM4 estimator. Systematic conformational searches on the derivatives of histo-blood group ABH antigens revealed increased flexibility with acquisition of additional low-energy conformer(s), akin to the behavior of S-glycosides. Docking analysis using the Glide program for eight test cases indicated potential for bioactivity, giving further experimental investigation a clear direction to testing Se-glycosides as lectin ligands.
Asunto(s)

Texto completo: 1 Banco de datos: MEDLINE Asunto principal: Trisacáridos / Antígenos de Grupos Sanguíneos / Diseño de Fármacos / Compuestos de Organoselenio / Glicósidos Tipo de estudio: Prognostic_studies Límite: Humans Idioma: En Revista: J Comput Aided Mol Des Asunto de la revista: BIOLOGIA MOLECULAR / ENGENHARIA BIOMEDICA Año: 2010 Tipo del documento: Article País de afiliación: Suecia

Texto completo: 1 Banco de datos: MEDLINE Asunto principal: Trisacáridos / Antígenos de Grupos Sanguíneos / Diseño de Fármacos / Compuestos de Organoselenio / Glicósidos Tipo de estudio: Prognostic_studies Límite: Humans Idioma: En Revista: J Comput Aided Mol Des Asunto de la revista: BIOLOGIA MOLECULAR / ENGENHARIA BIOMEDICA Año: 2010 Tipo del documento: Article País de afiliación: Suecia