Interactions mechanism of commonly used drugs for the treatment of Covid-19
نویسندگان
چکیده
In this study conformation analysis of seven drugs commonly used in the treatment COVID-19 was performed. The most stable conformers drug molecules were as initial data for docking analysis. Using Cavityplus program, probable active binding sites both apo and holo forms main protease enzyme (Mpro) spike glycoprotein SARSCoV-2 receptors determined. interaction mechanisms 7 FDA approved (arbidol, colchicine, dexamethasone, favipiravir, galidesivir, hydroxychloroquine, remdesivir) examined using AutoDock Vina program. six found to be more form Mpro glycoprotein. Moreover, a set molecular mechanics (MM) Poisson-Boltzmann (PB) surface area (SA) calculations on investigated drugs-protein systems performed estimated free energy remdesivir system best. results with can play an important role COVID-19.
 
 KEY WORDS: COVID-19, Drugs, Molecular modelling, Conformational analysis, docking
 Bull. Chem. Soc. Ethiop. 2020, 34(3), 613-623.
 DOI: https://dx.doi.org/10.4314/bcse.v34i3.16
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ژورنال
عنوان ژورنال: Bulletin of The Chemical Society of Ethiopia
سال: 2021
ISSN: ['1011-3924', '1726-801X']
DOI: https://doi.org/10.4314/bcse.v34i3.16