Covid-19 - In Silico Structure Prediction and Molecular Docking Studies with Doxycycline and Quinine

Coronavirus disease (covid-19) is a pandemic of international concern. It creates
serious health risk all around the globe and it has no effective treatment. Doxycycline and
Quinine are the drugs used as ligands in the study as these drugs has proved in vitro antiviral
activity against dengue virus and herpes simplex virus. These compounds were targeted against
non structural protein (nsp 12) which plays a vital role in replication and transcription of
Corona viral genome. The protein 6 NUR that showed maximal identity of target protein nsp
12 was retrieved using BLASTp. Further the protein was modelled and the compounds were
docked using AUTODOCK software and to study the structure activity relationship of ligand
with target protein and biochemical information of ligand receptor interaction was done. Both
the compounds, Doxycycline and Quinine were well engaged into the active site of target proteinnsp 12 with strong hydrogen bond interaction and non polar interaction with active site of theprotein. The Docking score of Doxycycline is found to be - 7.34 kcal/mol while that of Quinine
being -6.14 Kcal/mol. This indicates the potential of these drugs as a lead against the nsp target
protein of Corona virus which need further analysis and Optimisation studies.