Investigation of the Factors Effecting Inhibition by Changing Substitute Groups of 6LU7 Protein-Favipiravir Molecules Used in the Treatment of Covid 19
Abstract
In this study, favipiravir molecules with different substituent groups are designed, and it is aimed to investigate the change of binding energies to 6LU7 protein depending on the electronic distribution, dipole moment, and entropy changes in the molecule. 38 favipiravir derivatives connected to different groups are modeled with Gaussian program and optimized and the interactions of these molecules with 6LU7 protein are investigated with the help of Autodock / vina program. Then, the values ​​obtained from the Autodock / vina program are analyzed statistically (anova, correlation and regression analysis) with the help of IBM SPSS Statistics 23 program. As a result of the analysis, it is determined that only entropy has an effect on the binding energy. It has been determined that there is no statistically significant relationship between dipole moment and electronegativity and binding energy.
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