Issue 36, 2021

Glutamate carboxypeptidase II as a model system for designing host–guest units: a theoretical approach

Abstract

Through the combination of X-ray structure analysis and density functional theory (DFT) theoretical calculations at the B3LYP-D3/def2-TZVP level of theory, we designed and investigated two novel host units for the recognition of neutral (e.g. halobenzenes) and charged (e.g. chloride and nitrate) guests inspired by a glutamate carboxypeptidase II (GCPII) system and its inhibitors.

Graphical abstract: Glutamate carboxypeptidase II as a model system for designing host–guest units: a theoretical approach

Supplementary files

Article information

Article type
Communication
Submitted
23 iyn 2021
Accepted
20 avq 2021
First published
20 avq 2021

Org. Biomol. Chem., 2021,19, 7816-7821

Glutamate carboxypeptidase II as a model system for designing host–guest units: a theoretical approach

A. Frontera and A. Bauzá, Org. Biomol. Chem., 2021, 19, 7816 DOI: 10.1039/D1OB01209F

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