In-Silico Study of Natural Herbal Medicines against CORONA VIRUS Proteins

Ritika Kumari Singh

SARS-CoV-2, RNA dependent RNA polymerase enzyme, ACE2 receptor

SARS-CoV-2 corona virus is known as novel corona virus majorly affecting normal breathing process in humans. It has caused global pandemic situation due to its high rate of infection from people to people and leads to several millions death worldwide. The Aim of this present study is to identify few phytochemicals, as potential drug candidates against viral target proteins RNA dependent RNA polymerase and ACE2 receptor through in-silico approach.

Material and Methods-- Five natural herbal compounds and target proteins RNA dependent RNA polymerase (PDB ID-7BTF) and ACE2 receptor (PDB ID-3D0I) selected and retrieved from PubChem database and Protein data bank respectively. PatchDock server was used for molecular docking between phytochemicals and target proteins. SWISSADME server (http://www.swissadme.ch/) was used to predict solubility, target accuracy and pharmacodynamics property of the selected drugs by evaluating Lipinski’s rule of five, which also suggests molecular permeation and oral absorption. And Discovery Studio tool was used to visualize and analysed all the results from PatchDock server.

Results-- The molecular docking study suggested that all five phytochemicals docked the predicted binding active site of target proteins via several non-covalent i.e. hydrogen bond, vander-waal interaction etc. Phytochemicals showed good docking score (curcumin-7BTF: 4796, curcumin-3D0I: 5004; Di-O-(2-Thienoyl) curcumin-7BTF: 6608, Di-O-(2-Thienoyl) curcumin-3D0I: 7810; quercetin-7BTF: 3996, quercetin-3D0I: 4492; glycyrrhizin-7BTF: 7924, glycyrrhizin-3D0I: 8824; glabridin-7BTF: 4876, glabridin-3D0I: 5242) with the target proteins RNA dependent RNA polymerase enzyme and ACE2 receptors. Among all, modified curcumin (Di-O-(2-Thienoyl) curcumin) and Glycyrrhizin showed best docking score as similar as referenced standard drug Remdesivir (remdesivir-7BTF: 6914, Remdesivir- 3D0I: 7980) indicating their antiviral properties. The drug-likeness properties of phytochemicals were determined and found to be within acceptable range according to Lipinski’s rule.

   Conclusion-- The docking results suggested that all   phytochemicals showed good binding affinity against viral proteins RNA dependent RNA polymerase and ACE2 receptor. Curcumin and Glycyrrhizin could be a potential candidate as an antiviral Drug. 

https://doi.org/10.31871/IJNTR.7.2.22