ArticleChemistry (Weinheim an der Bergstrasse, Germany)2021
Similarities and Differences between Crystal and Enzyme Environmental Effects on the Electron Density of Drug Molecules.
Article in Chemistry (Weinheim an der Bergstrasse, Germany), 2021. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 7 papers.
What it found
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The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.
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Trials whose registry record cites this paper, or whose number appears in the abstract. A trial that started after this paper was published is citing it as background, not reporting it.
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Who cites it
7 citing papers in PubMed, 15 citations in OpenAlex.
- Interplay between geometry, electron density, and polarizability of the controversial drug atoxyl in crystal and biological environments.RSC advances · 2025Article
- Experimental Spin State Determination of Iron(II) Complexes by Hirshfeld Atom Refinement.Chemistry (Weinheim an der Bergstrasse, Germany) · 2025Article
- Influence of N-protonation on electronic properties of acridine derivatives by quantum crystallography.RSC advances · 2024Article
- Article
- The advanced treatment of hydrogen bonding in quantum crystallography.Journal of applied crystallography · 2021Article
- Mechanisms of Proteolytic Enzymes and Their Inhibition in QM/MM Studies.International journal of molecular sciences · 2021Review
- Similarities and Differences between Crystal and Enzyme Environmental Effects on the Electron Density of Drug Molecules.Chemistry (Weinheim an der Bergstrasse, Germany) · 2021Article
Corrections and comments
PubMed lists nothing against this paper. Absence here is not a guarantee, only a check that was made.
Authors and funding
13 authors at 8 institutions in 5 countries.
Funding
Abstract
The crystal interaction density is generally assumed to be a suitable measure of the polarization of a low-molecular weight ligand inside an enzyme, but this approximation has seldomly been tested and has never been quantified before. In this study, we compare the crystal interaction density and the interaction electrostatic potential for a model compound of loxistatin acid (E64c) with those inside cathepsin B, in solution, and in vacuum. We apply QM/MM calculations and experimental quantum crystallography to show that the crystal interaction density is indeed very similar to the enzyme interaction density. Less than 0.1 e are shifted between these two environments in total. However, this difference has non-negligible consequences for derived properties.
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Registered trials
Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.