Computational insight of dexamethasone against potential targets of SARS-CoV-2
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Date
2022
Journal Title
Journal ISSN
Volume Title
Publisher
Taylor and Francis Group
Abstract
The health sector has been on the race to find a potent therapy for coronavirus disease (COVID)-19, a
diseases caused by severe acute respiratory syndrome coronavirus (SARS-CoV)-2. Repurposed anti-viral
drugs have played a huge role in combating the virus, and most recently, dexamethasone (Dex) have
shown its therapeutic activity in severe cases of COVID-19 patients. The study sought to provide
insights on the anti-COVID-19 mechanism of Dex at both atomic and molecular level against SARSCoV-2 targets. Computational methods were employed to predict the binding affinity of Dex to SARSCoV-2 using the Schrodinger suite (v2020-2). The target molecules and ligand (Dex) were retrieved
from PDB and PubChem, respectively. The selected targets were SARS-CoV-2 main protease (Mpro),
and host secreted molecules glucocorticoid receptor, and Interleukin-6 (IL-6). Critical analyses such as
Protein and ligand preparation, molecular docking, molecular dynamic (MD) simulations, and absorption, distribution, metabolism, excretion (ADME), and toxicity analyses were performed using the targets and the ligand as inputs.
Description
Keywords
Dexamethasone, Covid-19, Public health, World Health Organization (WHO), Biotechnology
Citation
Fadaka, A. O. et al. (2022). Computational insight of dexamethasone against potential targets of SARS-CoV-2. JOURNAL OF BIOMOLECULAR STRUCTURE AND DYNAMICS, 40 (2). 875-885. 10.1080/07391102.2020.1819880