In silico studies on therapeutic agents for COVID-19: Drug repurposing approach

Abstract

Aims: The severe acute respiratory syndrome coronavirus 2, better known as COVID-19 has become the current health concern to the entire world. Initially appeared in Wuhan, China around December 2019, it had spread to almost 187 countries due to its high contagious nature. Precautionary measures remain the sole obliging tactic to cease the person to person transmissions till any effective method of treatment or vaccine is developed. Amidst the pandemic, research and development of new molecule is labour-intensive and tedious process. Drug repurposing is the concept of identifying therapeutically potent molecule from the library of pre-existing molecules.

Materials and methods: In the present study, 61 molecules that are already being used in clinics or under clinical scrutiny as antiviral agents are surveyed via docking study. Docking study was performed using Maestro interface (Schrödinger Suite, LLC, NY).

Key findings: Out of these 61 molecules, 37 molecules were found to interact with >2 protein structures of COVID-19. The docking results indicate that amongst the reported molecules, HIV protease inhibitors and RNA-dependent RNA polymerase inhibitors showed promising features of binding to COVID-19 enzyme. Along with these, Methisazone an inhibitor of protein synthesis, CGP42112A an angiotensin AT2 receptor agonist and ABT450 an inhibitor of the non-structural protein 3-4A might become convenient treatment option as well against COVID-19.

Significance: The drug repurposing approach provide an insight about the therapeutics that might be helpful in treating corona virus disease.

Keywords: Antiviral drugs; COVID-19; Corona virus; Docking studies; MERS-CoV; SARS-CoV-2.

Graphical abstract

Fig. 1

Docking interactions of Lopinavir with 5R81.

Fig. 2

Docking interactions of Remdesivir with 5R82.

Fig. 3

Docking interactions of Methisazone with 5R80.

Fig. 4

Docking interactions of ABT450 (Paritaprevir) with 5R82.