In silico molecular docking evaluation of anti-covid19 activity of potentially new ferrouquine derivatives

Abstract

In this study,we aim to evaluate the activity of a new series of potentially new ferroquine derivatives towards SARS-CoV-2 using in silico approaches and study their effects on the main protease and the RNA polymerase of SARS-COV2. Virtual screening was performed using SwissADME and ProTox web servers. The results showed good ADMET properties for the selected compounds. Molecular docking study showed that all compounds were active against the main protease where FQ3 and FQ 6 interacted the best with lowest binding free energy equal to - 10.6 and 10.24 kcal/mol. However, only FQ16 have shown a good binding energy equal to - 7.04 with RNA polymerase. The predicted IC50 values were comparatively similar to the IC50 of standard compounds.