Identification of potential SARS-CoV-2 main protease and spike protein inhibitors from the genus aloe: An in silico study for drug development

Faculty Pharmacy Year: 2021
Type of Publication: ZU Hosted Pages:
Authors:
Ahmed Ezat Mahmoud Mohamed El Zowalaty
Journal: Molecules Multidisciplinary Digital Publishing Institute Volume:
Keywords : Identification , potential SARS-CoV-2 main protease , spike    
Abstract:
Since there are no available experimental techniques to examine these compounds for antiviral activity against SARS-CoV-2, we employed an in silico approach involving molecular docking, dynamics simulation, and binding free energy calculation using SARS-CoV-2 essential proteins as main protease and spike protein to identify lead compounds from Aloe that may help in novel drug discovery. Results retrieved from docking and molecular dynamics simulation suggested a number of promising inhibitors from Aloe.
    
     
 
       

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