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

Grabowsky, Simon; Jayatilaka, Dylan; Fink, Reinhold F.; Schirmeister, Tanja; Engels, Bernd (2013). Can Experimental Electron-Density Studies be Used as a Tool to Predict Biologically Relevant Properties of Low-Molecular Weight Enzyme Ligands? Zeitschrift für anorganische und allgemeine Chemie, 639(11), pp. 1905-1921. Wiley-VCH 10.1002/zaac.201200518

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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.

Item Type:

Journal Article (Review Article)

Division/Institute:

08 Faculty of Science > Departement of Chemistry and Biochemistry

UniBE Contributor:

Grabowsky, Simon

Subjects:

500 Science > 570 Life sciences; biology
500 Science > 540 Chemistry

ISSN:

0044-2313

Publisher:

Wiley-VCH

Language:

English

Submitter:

Simon Grabowsky

Date Deposited:

06 Feb 2020 12:02

Last Modified:

06 Feb 2020 12:02

Publisher DOI:

10.1002/zaac.201200518

BORIS DOI:

10.7892/boris.138478

URI:

https://boris.unibe.ch/id/eprint/138478

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