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?:abstract
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A coronavirus identified as COVID-19 is the reason for an infection outbreak which is started in December 2019 NO completely effective drugs and treatments are not recognized for this virus Recently, saffron and its compounds were used to treat different viral diseases Saffron extract and its major ingredients have shown antiviral effects In this study, the steered molecular dynamics simulation was used for investigating the effect of four main components of saffron that include: crocin, crocetin, safranal, and picrocrocin as candidate for drug molecules, on COVID-19 The binding energies between drug molecules and spike protein and the main protease of the virus were evaluated The obtained results based on Lennard-Jones and electrostatic potentials demonstrated that crocetin has a high affinity towards spike protein and also the main protease of the virus Also, the quantum mechanics calculations elucidated that the crocetin could overcome energy barrier of lipid bilayer with strong dipole moment and polarizability The pharmacokinetic and ADMET properties proved that crocetin could be a suitable drug candidate So, crocetin could be a promising drug for treatment of COVID-19
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