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Electron density analysis of CDK complexes using the AlteQ method.

Authors
  • Rimac, Hrvoje1, 2
  • Grishina, Maria A2
  • Potemkin, Vladimir A2
  • 1 Department of Medicinal Chemistry, Faculty of Pharmacy & Biochemistry, University of Zagreb, Zagreb, 10000, Croatia. , (Croatia)
  • 2 Laboratory of Computational Modeling of Drugs, Higher Medical & Biological School, South Ural State University, Chelyabinsk, 454008, Russia.
Type
Published Article
Journal
Future Medicinal Chemistry
Publisher
"Future Science, LTD"
Publication Date
Aug 01, 2020
Volume
12
Issue
15
Pages
1387–1397
Identifiers
DOI: 10.4155/fmc-2020-0076
PMID: 32689817
Source
Medline
Keywords
Language
English
License
Unknown

Abstract

Background: A principle of complementarity is a well-established concept in chemistry and biology. This concept is based on the overlap of electron clouds of the molecules in question. Materials & methods: In this article, one such approach (an in-house developed quantum free-orbital AlteQ method) was used to evaluate the complementarity of 51 CDK-ligand complexes. Results: A significant universally applicable correlation (adjusted R2 = 0.9749; p < 2.2 × 10-16) relating the product of ligand and enzyme electron densities to the product of distances between the contacting atomic centers and the type of atoms involved in the interaction was found. Conclusion: The terms calculated in this article can provide a good basis for prognosis of bioactivity and scientifically based molecular docking.

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