Ashish Shah*, Vaishali Patel and Bhumika Parmar Pages 1 - 11 ( 11 )
Background: Novel Corona virus is a type of enveloped viruses with a single stranded RNA enclosing helical nucleocapsid. The envelope consists of spikes on the surface which are made up of proteins through which virus enters into human cells. Until now there is no specific drug or vaccine available to treat COVID-19 infection. In this scenario, reposting of drug or active molecules may provide rapid solution to fight against this deadly disease.
Objective: We had selected 30 phytoconstituents from the different plants which are reported for antiviral activities against corona virus (CoVs) and performed insilico screening to find out phytoconstituents which have potency to inhibit specific target of novel corona virus.
Methods: We had perform molecular docking studies on three different proteins of novel corona virus namely COVID-19 main protease (3CL pro), papain-like protease (PL pro) and spike protein (S) attached to ACE2 binding domain. The screening of the phytoconstituents on the basis of binding affinity compared to standard drugs. The validations of screened compounds were done using ADMET and bioactivity prediction.
Results: We had screened five compounds biscoclaurine, norreticuline, amentoflavone, licoricidin and myricetin using insilico approach. All compounds found safe in insilico toxicity studies. Bioactivity prediction reviles that these all compounds may act through protease or enzyme inhibition. Results of compound biscoclaurine norreticuline were more interesting as this biscoclaurine had higher binding affinity for the target 3CLpro and PLpro targets and norreticuline had higher binding affinity for the target PLpro and Spike protein.
Conclusion: Our study concludes that these compounds could be further explored rapidly as it may have potential to fight against COVID-19.
COVID-19, Insilico screening, Phytoconstituents, COVID-19 main protease (3CL pro), Papain-like protease (PL pro), spike protein (S) attached to ACE2 binding domain
Drug Discovery Lab, Department of Pharmacy, SumandeepVidyapeeth, Vadodara, Gujarat, Shree Laxminarayandev College of Pharmacy, Bharuch, Gujarat, Shree Dhanvantary Pharmacy College, Kim, Surat, Gujarat