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A Dispersion Corrected DFT Investigation of the Inclusion Complexation of Dexamethasone with ß-Cyclodextrin and Molecular Docking Study of Its Potential Activity against COVID-19.
Belhocine, Youghourta; Rahali, Seyfeddine; Allal, Hamza; Assaba, Ibtissem Meriem; Ghoniem, Monira Galal; Ali, Fatima Adam Mohamed.
  • Belhocine Y; Department of Petrochemical and Process Engineering, Faculty of Technology, 20 August 1955 University of Skikda, El Hadaik Road, P.O. Box 26, Skikda 21000, Algeria.
  • Rahali S; Department of Chemistry, College of Science and Arts, Qassim University, Ar Rass, Saudi Arabia.
  • Allal H; Department of Technology, Faculty of Technology, 20 August 1955 University of Skikda, El Hadaik Road, P.O. Box 26, Skikda 21000, Algeria.
  • Assaba IM; Department of Petrochemical and Process Engineering, Faculty of Technology, 20 August 1955 University of Skikda, El Hadaik Road, P.O. Box 26, Skikda 21000, Algeria.
  • Ghoniem MG; Department of Chemistry, College of Science, Imam Mohammad Ibn Saud Islamic University (IMSIU), Riyadh 11432, Saudi Arabia.
  • Ali FAM; Department of Chemistry, College of Science, Imam Mohammad Ibn Saud Islamic University (IMSIU), Riyadh 11432, Saudi Arabia.
Molecules ; 26(24)2021 Dec 15.
Article in English | MEDLINE | ID: covidwho-1572568
ABSTRACT
The encapsulation mode of dexamethasone (Dex) into the cavity of ß-cyclodextrin (ß-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@ß-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@ß-CD complex in drug delivery to enhance dexamethasone dissolution, thus improving its bioavailability and reducing its side effects.
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Full text: Available Collection: International databases Database: MEDLINE Main subject: Protease Inhibitors / Dexamethasone / Beta-Cyclodextrins / SARS-CoV-2 / COVID-19 Drug Treatment Type of study: Prognostic study Limits: Humans Language: English Journal subject: Biology Year: 2021 Document Type: Article Affiliation country: Molecules26247622

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Full text: Available Collection: International databases Database: MEDLINE Main subject: Protease Inhibitors / Dexamethasone / Beta-Cyclodextrins / SARS-CoV-2 / COVID-19 Drug Treatment Type of study: Prognostic study Limits: Humans Language: English Journal subject: Biology Year: 2021 Document Type: Article Affiliation country: Molecules26247622