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In-Silico Study of the Inhibitory Effect of Some Flavonoids Compounds and their Derivatives on SARS-COV-2
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| Author:
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RAFEEF AMER ABDUL-JABAR, SABAA ALI MOHAMMED AL-FADAL
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| Abstract:
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The pandemic of Coronavirus Disease 2019 forms a big threat to all people in the world around us. In Iraq, there is a direct increase in the incidence, with a slight decrease in the mortality rate, and that leads us to attempt to find any way to stop or lessen the virus's harmful symptoms. In the current study, we used molecular docking to detect the probable inhibitory effect of fifteen natural compounds of some Flavonoids and their derivatives and two antiviral drugs against two of very important SARS-COV-2 proteins the papain like protease (PLpro) and RNA dependent RNA polymerase (RdRp) that was performed using Molecular Operating Environment software(MOE).
All the chosen flavonoids and their derivatives, plus the two antiviral drugs docked in the active sites of the viral proteins (PLpro), some of the natural flavonoids like Glycitein 7-O-glucuronide and Theaflavin, gives energy complex scores about -6.96308947 and -6.99058199 Kcal/mol which is better than the energy score is given by Sofosbuvir and Darunavir -6.81020832 and -6.93942785 Kcal/mol respectively. And the docking of the compounds into the active sites of (RdRp) protein gives energy binding scores for Theaflavin monogallate -7.84163618 kcal/mol and that better than the complex's score given by docking of the Sofosbuvir and Darunavir into the same protein which gives -7.30999422 and -7.67598867 kcal/mol respectively. That’s mean these flavonoids and their derivatives can be used as COVID-19 treatment. Otherwise, the infected people with COVID-19 can consume food rich with these Flavonoids to inhibit the virus or at least decrease its symptoms.
Also from docking of flavonoids into both viral proteins, we can notice that all-natural compounds reported energy binding scores, and the Flavonoid derivatives have a better energy binding score than flavonoid themselves.
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| Keyword:
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Flavonoids, Papain like protease, RdRp, Flavonoid derivatives, Theaflavin, 6WX4, 7BV2.
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| EOI:
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-
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| DOI:
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https://doi.org/10.31838/ijpr/2020.12.02.360
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| Download:
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