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Chirality affects cholesterol-oxysterol association in water, a computational study
Michal Markiewicz1, Robert Szczelina2, Bozena Milanovic1
1Department of Computational Biophysics and Bioinformatics, Faculty of Biochemistry, Biophysics, and Biotechnology, Jagiellonian University, Krakow, Poland.
Computational and Structural Biotechnology Journal
|August 25, 2021
Summary
Cholesterol (Chol) and its oxidized forms self-associate in water, forming stable dimers. This molecular self-assembly in aqueous environments is crucial for understanding cholesterol crystallization and related diseases.
Area of Science:
- Biochemistry
- Molecular Biology
- Computational Chemistry
Background:
- Cholesterol is vital for cell membranes, but its excess can lead to pathological microdomains.
- Oxidized cholesterol forms may contribute to gallstones and atherosclerotic plaque formation.
- Understanding cholesterol self-association in aqueous environments is key to disease prevention.
Purpose of the Study:
- To investigate the self-association of cholesterol and its oxidized forms in water.
- To analyze the interactions and stability of cholesterol dimers.
- To elucidate the role of hydration and molecular arrangement in self-assembly.
Main Methods:
- Molecular dynamics simulations
- Free energy perturbation calculations
- Umbrella sampling
- Voronoi diagram analysis
Main Results:
- Cholesterol and 7β-hydroxycholesterol form the most stable dimer.
- Cholesterol-cholesterol dimers are the next most stable.
- The Voronoi approach revealed dehydration of contacting surfaces during dimerization.
Conclusions:
- Computational methods provide a comprehensive view of cholesterol self-association dynamics.
- Dimer stability varies based on cholesterol chirality and oxidation state.
- This research offers insights into the initial steps of cholesterol crystallization in aqueous solutions.
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