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Electron density analysis of CDK complexes using the AlteQ method
- Source :
- Future Medicinal Chemistry. 12:1387-1397
- Publication Year :
- 2020
- Publisher :
- Future Science Ltd, 2020.
-
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.
- Subjects :
- Pharmacology
0303 health sciences
Electron density
biology
010405 organic chemistry
Cyclin-Dependent Kinase 2
Electrons
Ligands
01 natural sciences
Complementarity (physics)
0104 chemical sciences
Molecular Docking Simulation
03 medical and health sciences
Atomic orbital
Docking (molecular)
Chemical physics
Cyclin-dependent kinase
AlteQ
CDK2
complementarity
docking
electron density analysis
overlap
Drug Discovery
biology.protein
Humans
Molecular Medicine
Molecule
Algorithms
030304 developmental biology
Subjects
Details
- ISSN :
- 17568927 and 17568919
- Volume :
- 12
- Database :
- OpenAIRE
- Journal :
- Future Medicinal Chemistry
- Accession number :
- edsair.doi.dedup.....222be04ef59661f9c396f0dd487828b1