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Investigación de primeros principios de la vancomicina y la teicoplanina que se unen a los terminales de la pared
Jung-Goo Lee1, Celeste Sagui, Christopher Roland
1Department of Physics, The North Carolina State University, Raleigh, North Carolina 27695-82802, USA.
Journal of the American Chemical Society
|July 9, 2004
Resumen
Los enterococos resistentes a la vancomicina (ERV) que se unen a los antibióticos glicopéptidos son más débiles con d-Ala-d-Lac que con d-Ala-d-Ala. Esta diferencia se debe principalmente a la repulsión de la pareja solitaria oxígeno-oxígeno en el complejo VRE.
Área de la Ciencia:
- La bioquímica es la bioquímica.
- Microbiología Microbiología.
- Química computacional es la química computacional.
Sus antecedentes:
- El surgimiento de enterococos resistentes a la vancomicina (ERV) requiere la comprensión de los mecanismos de resistencia a los antibióticos glicopéptidos.
- Los terminales de la pared celular bacteriana, específicamente d-Ala-d-Lac en VRE y d-Ala-d-Ala en no-VRE, son objetivos clave para antibióticos como la vancomicina y la teicoplanina.
Objetivo del estudio:
- Investigar las afinidades de unión de la vancomicina y la teicoplanina a las paredes celulares bacterianas.
- Para dilucidar las interacciones moleculares que rigen la unión de antibióticos a d-Ala-d-Lac (VRE) frente a d-Ala-d-Ala (no VRE).
Principales métodos:
- Se emplearon extensas investigaciones computacionales de primeros principios.
- El análisis se centró en las energías de unión y la dinámica de interacción entre los antibióticos y los dos distintos terminales de la pared celular.
Principales resultados:
- La unión de la vancomicina y la teicoplanina a d-Ala-d-Ala fue significativamente más fuerte que a d-Ala-d-Lac en aproximadamente 3-5 kcal/mol.
- La reducida afinidad de unión con d-Ala-d-Lac se atribuye principalmente a la repulsión de la pareja única oxígeno-oxígeno dentro del complejo antibiótico / d-Ala-d-Lac.
Conclusiones:
- Los hallazgos computacionales proporcionan una base molecular para la eficacia reducida de la vancomicina y la teicoplanina contra el ERV.
- Los resultados del estudio se alinean con y explican las recientes observaciones experimentales con respecto a la resistencia a los antibióticos glicopéptidos.
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