Computational screening to identify lead drug candidates binding to NSP12 [RNA dependent RNA polymerase (RdRp)] from SARS CoV-2
Once the viral RNA is released into the host cell, the single stranded positive sense RNA acts as messenger RNA (mRNA) and undergoes translation by using host cell machinery. The RNA polymerization is catalyzed by Nsp12, in association with cofactors Nsp7-8. So inhibiting Nsp12 is feasible to overcome the viral replication and growth. To study the plethora of interaction on how Nsp12 is involved in RNA polymerization in SAR-CoV-2. The model will be tested by virtual screening of chemical libraries. The lead molecules will be selected based upon their binding affinity. The co-crystalized ligand/site map algorithm will be used to identify the binding pocket. Top 10 leads will be further refined by molecular dynamics simulation as per the guidelines.