In Silico Analyses of Fluorinated Coumarins for Interacting with the MPro of Coronavirus
DOI:
https://doi.org/10.22034/advjse22032081Keywords:
Coronavirus, Covid-19, Coumarin, Molecular docking, InhibitorAbstract
The appearance of coronavirus disease (COVID-19) has emerged the researchers to focus on investigations of new compounds for medication of this unknown disease. Accordingly, the fluorinated coumarin (FC) compounds were investigated here to work as inhibitors against the activity of main protease (MPro) enzyme of coronavirus. By addition of one fluorine atom to the structure of parental coumarin, six FC compounds were evaluated in which their stabilities were different by the obtained energies. Furthermore, examining their interactions with the MPro target through the molecular docking simulations yielded FC-MPro complexes with different strength levels. FC1 with the lowest stability of optimization yielded the highest strength of interacting FC-MPro complex model. In conclusion, the models of FC ligands were stabilized and their interaction with the MPro target yielded considerable complexes for dealing with the coronavirus.
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