Compilation of Potential Protein Targets for SARS-CoV-2: Preparation of Homology Model and Active Site Determination for Future Rational Antiviral Design
The recent pandemic due to the novel coronavirus SARS-CoV-2
(COVID-19) is causing significant mortality worldwide. However, there is a lack
of specific drugs which can either prevent or treat the patient suffering from
COVID-19. To understand the SARS-CoV-2 receptor recognition causing infectivity
and pathogenesis, we have compiled a list of 20 probable drug targets on host
and virus based on viral life cycle along with their PDB IDs for the rational
development of future antivirals. We have prepared nine homology model for
vital proteins for which no crystal structure is reported, which includes
protein from host, viral membrane proteins and essential non-structural
proteins (NSPs) of virus. The
generated models were validated followed by Ramachandran plot along with their
sequence and structural alignment. The active site residues of all the protein
models are calculated by utilizing COACH meta-server and also cross verified
with the CASTp webservers. All the active sites of the homology build proteins
were evaluated after superimposition of the closely related X-ray crystallized
structure bound with the co-crystal ligands. These
information present in the manuscript can be used for the discovery effort
towards new antivirals as well as repurposing FDA approved drugs against
SARS-CoV-2.<br /