ArticleScientific reports2023
Exploring the role of cyclodextrins as a cholesterol scavenger: a molecular dynamics investigation of conformational changes and thermodynamics.
Article in Scientific reports, 2023. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 11 papers.
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Who cites it
11 citing papers in PubMed.
- Cyclodextrin-Based Strategies for Brain Drug Delivery: Mechanistic Insights into Blood-Brain Barrier Transport and Therapeutic Applications.Pharmaceutics · 2026Review
- Comparative study of β-cyclodextrin derivatives with amlodipine inclusion complexes for enhanced solubility, drug release, and anticancer activity.International journal of pharmaceutics: X · 2025Article
- Cyclodextrin-Based Formulations as a Promising Strategy to Overcome the Blood-Brain Barrier: Historical Overview and Prospects in Glioblastoma Treatment.Pharmaceuticals (Basel, Switzerland) · 2025Review
- Cyclodextrins as Multifunctional Platforms in Drug Delivery and Beyond: Structural Features, Functional Applications, and Future Trends.Molecules (Basel, Switzerland) · 2025Review
- Cholesterol depletion suppresses thermal necrosis resistance by alleviating an increase in membrane fluidity.Scientific reports · 2025Article
- Stable H-bond networks are crucial for selective CLK1 inhibition: a computational perspective.Frontiers in chemistry · 2025Article
- Cyclodextrins: Advances in Chemistry, Toxicology, and Multifaceted Applications.Molecules (Basel, Switzerland) · 2024Review
- Cyclodextrin-Containing Drug Delivery Systems and Their Applications in Neurodegenerative Disorders.International journal of molecular sciences · 2024Review
- Unveiling the dynamic and thermodynamic interactions of hydrocortisone with β-cyclodextrin and its methylated derivatives through insights from molecular dynamics simulations.Scientific reports · 2024Article
- Hydroxypropyl-Beta Cyclodextrin Barrier Prevents Respiratory Viral Infections: A Preclinical Study.International journal of molecular sciences · 2024Article
- Intracellular bactericidal activity and action mechanism of MDP1 antimicrobial peptide against VRSA and MRSA in human endothelial cells.Frontiers in microbiology · 2024Article
Corrections and comments
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Authors and funding
2 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
This study presents a comprehensive analysis of the cholesterol binding mechanism and conformational changes in cyclodextrin (CD) carriers, namely βCD, 2HPβCD, and MβCD. The results revealed that the binding of cholesterol to CDs was spontaneous and thermodynamically favorable, with van der Waals interactions playing a dominant role, while Coulombic interactions have a negligible contribution. The solubility of cholesterol/βCD and cholesterol/MβCD complexes was lower compared to cholesterol/2HPβCD complex due to stronger vdW and Coulombic repulsion between water and CDs. Hydrogen bonding was found to have a minor role in the binding process. The investigation of mechanisms and kinetics of binding demonstrated that cholesterol permeates into the CD cavities completely. Replicas consideration indicated that while the binding to 2HPβCD occurred perpendicularly and solely through positioning cholesterol's oxygen toward the primary hydroxyl rim (PHR), the mechanism of cholesterol binding to βCD and MβCD could take place with the orientation of oxygen towards both rims. Functionalization resulted in decreased cavity polarity, increased constriction tendency, and altered solubility and configuration of the carrier. Upon cholesterol binding, the CDs expanded, increasing the cavity volume in cholesterol-containing systems. The effects of cholesterol on the relative shape anisotropy (κ
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