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

Abstract

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 protein nsp 12 with strong hydrogen bond interaction and non polar interaction with active site of the protein. 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.