ArticleMolecules (Basel, Switzerland)2021
A Dispersion Corrected DFT Investigation of the Inclusion Complexation of Dexamethasone with β-Cyclodextrin and Molecular Docking Study of Its Potential Activity against COVID-19.
Article in Molecules (Basel, Switzerland), 2021. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 7 papers.
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Who cites it
7 citing papers in PubMed, 20 citations in OpenAlex.
- Engineered novel dually cross-linked hydrogel system embedded with Apigenin-cyclodextrin complex for surgical wound healing.Scientific reports · 2026Article
- Bioengineering Insights into Orientation and Structural Stability of Phenyl Methyl Thiazole Derivative with β-Cyclodextrin Through Computational Modeling.Bioengineering (Basel, Switzerland) · 2026Article
- Cyclodextrins: Enhancing Drug Delivery, Solubility and Bioavailability for Modern Therapeutics.Pharmaceutics · 2025Review
- Elucidating Chiral Resolution of Aromatic Amino Acids Using Glycopeptide Selectors: A Combined Molecular Docking and Chromatographic Study.International journal of molecular sciences · 2024Article
- Three-in-one: exploration of co-encapsulation of cabazitaxel, bicalutamide and chlorin e6 in new mixed cyclodextrin-crosslinked polymers.RSC advances · 2023Article
- The Role of Cyclodextrins in COVID-19 Therapy-A Literature Review.International journal of molecular sciences · 2023Review
- Current Status of Quantum Chemical Studies of Cyclodextrin Host-Guest Complexes.Molecules (Basel, Switzerland) · 2022Review
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Authors and funding
6 authors at 3 institutions in 2 countries.
Funding
No grant is acknowledged in the PubMed record.
Abstract
The encapsulation mode of dexamethasone (Dex) into the cavity of β-cyclodextrin (β-CD), as well as its potential as an inhibitor of the COVID-19 main protease, were investigated using density functional theory with the recent dispersion corrections D4 and molecular docking calculations. Independent gradient model and natural bond orbital approaches allowed for the characterization of the host-guest interactions in the studied systems. Structural and energetic computation results revealed that hydrogen bonds and van der Waals interactions played significant roles in the stabilization of the formed Dex@β-CD complex. The complexation energy significantly decreased from -179.50 kJ/mol in the gas phase to -74.14 kJ/mol in the aqueous phase. A molecular docking study was performed to investigate the inhibitory activity of dexamethasone against the COVID-19 target protein (PDB ID: 6LU7). The dexamethasone showed potential therapeutic activity as a SARS CoV-2 main protease inhibitor due to its strong binding to the active sites of the protein target, with predicted free energy of binding values of -29.97 and -32.19 kJ/mol as calculated from AutoDock4 and AutoDock Vina, respectively. This study was intended to explore the potential use of the Dex@β-CD complex in drug delivery to enhance dexamethasone dissolution, thus improving its bioavailability and reducing its side effects.
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