Computational search for potential COVID-19 drugs from FDAapproved drugs and small molecules of natural origin identifies several anti-virals and plant products

ABSTRACT

The world is currently facing the COVID-19 pandemic, for which mild symptoms include fever and dry cough.In severe cases, it could lead to pneumonia and ultimately death in some instances. Moreover, the causativepathogen is highly contagious and there are no drugs or vaccines for it yet. The pathogen, SARS-CoV-2, is oneof the human coronaviruses which was identified to infect humans first in December 2019. SARS-CoV-2shares evolutionary relationship to other highly pathogenic viruses such as Severe Acute Respiratory Syndrome (SARS) and Middle East respiratory syndrome (MERS). We have exploited this similarity to model atarget non-structural protein, NSP1, since it is implicated in the regulation of host gene expression by the virusand hijacking of host machinery. We next interrogated the capacity to repurpose around 2300 FDA-approveddrugs and more than 3,00,000 small molecules of natural origin towards drug identification through virtualscreening and molecular dynamics. Interestingly, we observed simple molecules like lactose, previously knownanti-virals and few secondary metabolites of plants as promising hits. These herbal plants are already practicedin Ayurveda over centuries to treat respiratory problems and inflammation. Disclaimer we would not like torecommend uptake of these small molecules for suspect COVID patients until it is approved by competentnational or international authorities.