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.

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作者： Youghourta,Belhocine ^[1] ; Seyfeddine,Rahali ^[2] ; Hamza,Allal ^[3] ; Ibtissem Meriem,Assaba ^[1] ; Monira Galal,Ghoniem ^[4] ; Fatima Adam Mohamed,Ali ^[4]

作者单位： 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. ^[1] Department of Chemistry, College of Science and Arts, Qassim University, Ar Rass, Saudi Arabia. ^[2] Department of Technology, Faculty of Technology, 20 August 1955 University of Skikda, El Hadaik Road, P.O. Box 26, Skikda 21000, Algeria. ^[3] Department of Chemistry, College of Science, Imam Mohammad Ibn Saud Islamic University (IMSIU), Riyadh 11432, Saudi Arabia. ^[4]

关键词 COVID-19 DFT-D4 dexamethasone molecular docking non-covalent interactions β-cyclodextrin

主题词抗病毒药(Antiviral Agents);地塞米松(Dexamethasone);药物载体(Drug Carriers);人类(Humans);蛋白酶抑制药(Protease Inhibitors);β环糊精类(beta-Cyclodextrins)

DOI 10.3390/molecules26247622

PMID 34946702

发布时间 2022-12-07

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