Can Experimental Electron-Density Studies be Used as a Tool to Predict Biologically Relevant Properties of Low-Molecular Weight Enzyme Ligands?

6533b837fe1ef96bd12a2a1f

RESEARCH PRODUCT

Can Experimental Electron-Density Studies be Used as a Tool to Predict Biologically Relevant Properties of Low-Molecular Weight Enzyme Ligands?

Bernd Engels Tanja Schirmeister Dylan Jayatilaka Reinhold F. Fink Simon Grabowsky

subject

chemistry.chemical_classification Electron density fungi Epoxide Aziridine Ring (chemistry)Protease inhibitor (biology)Inorganic Chemistry Crystal chemistry.chemical_compound Enzyme chemistry Computational chemistry Biological property 540 Chemistry medicine Organic chemistry 570 Life sciences; biology medicine.drug

description

The case of protease inhibitor model compounds incorporating an aziridine or epoxide ring is used to exemplify how application of experimental electron-density techniques can be used to explain the biological properties of low-molecular weight enzyme ligands. This is furthermore seen in the light of a comparison of crystal and enzyme environments employing QM/MM computations to elucidate to which extent the properties in the crystal can be used to predict behavior in the biological surrounding.

year	journal	country	edition	language
2013-08-20

https://dx.doi.org/10.7892/boris.138478

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