Computational Search for Potential COVID-19 Drugs from FDA-Approved Drugs and Small Molecules of Natural Origin Identifies Several Anti-Virals and Plant Products

09 April 2020, Version 1
This content is a preprint and has not undergone peer review at the time of posting.


The world is facing COVID-19 pandemic at the present time, for which mild symptoms include fever and dry cough. In severe cases it could lead to pneumonia and ultimately death in some instances. The pathogen, SARS-CoV-2, is one of the human coronaviruses which was identified to infect humans first in December 2019. We have interrogated the capacity to repurpose around 2300 FDA-approved drugs and more than 300,000 small molecules of natural origin towards drug identification through virtual screening and molecular dynamics. Interestingly, we observed simple molecules like lactose, previously known anti-virals and few secondary metabolites of plants as promising hits.


protein-ligand interactions
Molecular Dynamics Simulations
virtual screening
protein-ligand interactionsdocking
molecular dynamics simulations

Supplementary materials



Comments are not moderated before they are posted, but they can be removed by the site moderators if they are found to be in contravention of our Commenting Policy [opens in a new tab] - please read this policy before you post. Comments should be used for scholarly discussion of the content in question. You can find more information about how to use the commenting feature here [opens in a new tab] .
This site is protected by reCAPTCHA and the Google Privacy Policy [opens in a new tab] and Terms of Service [opens in a new tab] apply.