Potentially Highly Effective Drugs for COVID-19: Virtual Screening and Molecular Docking Study Through PyRx-Vina Approach

The World Health Organization (WHO) has declared the novel coronavirus (COVID-2019) infection outbreak a global health emergency. Drug repurposing, which concerns the investigation of existing drugs for new therapeutic target indications, has emerged as a successful strategy for drug discovery due to the reduced costs and expedited approval procedures.

The crystal structure of a protein essential for virus replication has been filed in the Protein Data Bank recently. Based on this structure and existing experimental datasets for SARS-CoV2(COVID-19) we present results deriving from the virtual screening of a database of more than 1000 drugs in the DrugBank that have been approved by Food and Drug Administration (FDA).

Results showed that some of the known protease inhibitors currently used in HIV and Cancer infections might be helpful for the therapy of COVID-19 also. Results also showed that Levomefolic acid, or vitamin B9, is recommended therapy because of its oral sources and no side effects.

Between all studied FDA-approved drug, VitaminB9 and Etoposide which used for HIV protease inhibitor, revealed strong interaction with protease binding pocket and placed well into the pocket even better than the lopinavir-ritonavir, and since this compound is FDA-approved and successfully passed various testing steps, therefor there is a hope that this drug, could be a potential drug to treating the COVID-19.