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

Abstract

Introduction: 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.Material and Methods: 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: 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.Conclusion: 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.