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Synergistic regulation of chloride anion recognition using a triple-functional sites receptor with two different cationic effectors.
Yao, Qingqing; Yuan, Kun; Li, Mengyang; Zhao, Yaoxiao; Liu, Yanzhi; Zhao, Xiang.
Afiliación
  • Yao Q; College of Chemical Engineering and Technology, Key Laboratory for New Molecule Materials Design and Function of Gansu Universities, Gansu Key Laboratory of Advanced Optoelectronic Functional Materials, Tianshui Normal University, Tianshui, China.
  • Yuan K; College of Chemical Engineering and Technology, Key Laboratory for New Molecule Materials Design and Function of Gansu Universities, Gansu Key Laboratory of Advanced Optoelectronic Functional Materials, Tianshui Normal University, Tianshui, China.
  • Li M; School of Physics, Xidian University, Xi'an, China.
  • Zhao Y; School of Materials Science and Chemical Engineering, Xi'an Technological University, Xi'an, China.
  • Liu Y; College of Chemical Engineering and Technology, Key Laboratory for New Molecule Materials Design and Function of Gansu Universities, Gansu Key Laboratory of Advanced Optoelectronic Functional Materials, Tianshui Normal University, Tianshui, China.
  • Zhao X; School of Chemistry, Xi'an Jiaotong University, Xi'an, China.
J Comput Chem ; 45(19): 1630-1641, 2024 Jul 15.
Article en En | MEDLINE | ID: mdl-38539259
ABSTRACT
The synergistic regulation of the multi-functional sites on one receptor molecule with different cationic effectors for anion recognition is scarce to be well understood from the experiment and theory. In this work, a new anion receptor with three functional zones including ether hole, biurea and double bipyridine groups (EUPR) is designed expecting to enhance the chloride anion recognition together with a rational synthesis path being proposed based on four simple and mature organic reaction steps. The conformational structures of the designed receptor EUPR and the binding behaviors for three kinds of ions (Cl-, Na+, and Ag+) are deeply investigated by using density functional theoretical calculations. It is found that Cl- binding via the hydrogen bond interaction can be significantly enhanced and synergistically regulated by the two kinds of cations and the corresponding conformational changes of receptor EUPR. Especially, the conformational pre-organization of receptor caused by the encapsulation of sodium ion into ether hole is benefit to the binding for Cl- in both thermodynamics and kinetics. Na+ binding, in turn, can ever be enhanced by chloride anion, whereas it seems that Ag+ binding cannot always be enhanced by chloride anion, reflecting an electrical complementary matching and mutual enhancement effect for different counter ions. Moreover, solvent effect calculations indicate that EUPR may be an ideal candidate structure for Cl- recognition by strategy of counter ion enhancement in water. Additionally, a visual study of intermolecular noncovalent interaction (NCI) and molecular electrostatic potential (ESP) are used for the analysis on the nature of interactions between receptor and bound ions.
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Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Idioma: En Revista: J Comput Chem Asunto de la revista: QUIMICA Año: 2024 Tipo del documento: Article País de afiliación: China Pais de publicación: Estados Unidos
Texto completo
Añadir a Mi BVS
Imprimir
XML
PubMed Links
Buscar en Google

Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Idioma: En Revista: J Comput Chem Asunto de la revista: QUIMICA Año: 2024 Tipo del documento: Article País de afiliación: China Pais de publicación: Estados Unidos