Author: Pedro A. Sánchez-murcia

0000000001037319

AUTHOR

Pedro A. Sánchez-murcia

showing 2 related works from this author

Unveiling the reaction mechanism of novel copper N-alkylated tetra-azacyclophanes with outstanding superoxide dismutase activity.

2020

Quantum chemical and multiscale calculations reveal the mechanistic pathway of two superoxide dismutase mimetic N-alkylated tetra-azacyclophane copper complexes with remarkable activity. The arrangement of the binding site afforded by the bulky alkyl substituents and the coordinated water molecule as a proton source play key roles in the reaction mechanism.

Reaction mechanismAlkylationStereochemistrychemistry.chemical_elementAlkylationMolecular Dynamics SimulationCrystallography X-RayCatalysisSuperoxide dismutaseCoordination ComplexesEthers CyclicMaterials ChemistryMoleculeHumansBinding siteAlkylchemistry.chemical_classificationbiologySuperoxide DismutaseMetals and AlloysGeneral Chemistrybiology.organism_classificationCopperSurfaces Coatings and FilmsElectronic Optical and Magnetic MaterialschemistryCeramics and Compositesbiology.proteinTetraQuantum Theorylipids (amino acids peptides and proteins)CopperChemical communications (Cambridge, England)

researchProduct

CCDC 1982975: Experimental Crystal Structure Determination

2020

Related Article: Álvaro Martínez-Camarena, Pedro A. Sánchez-Murcia, Salvador Blasco, Leticia González, Enrique García-España|2020|Chem.Commun.|56|7511|doi:10.1039/D0CC01926G

Space GroupCrystallographyCrystal SystemCrystal StructureCell ParametersExperimental 3D Coordinatesazido-[6-methyl-39-di-isopropyl-36915-tetra-azabicyclo[9.3.1]pentadeca-1(15)1113-triene]-copper perchlorate

researchProduct

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