Molecular modelling and docking analysis of SARSCoV-2 helicase (yp-009725308) as drug target

ABSTRACT

Introduction: The ongoing outbreak of COVID-19 has become a global health emergency. The SARS-CoV-2 helicase (nsp13) play an important role in SARS-CoV-2 replication and could be serve as a target for antivirals to develop potential COVID-19 treatment. Objective: Homology modelling and docking analysis of SARSCoV-2 helicase (YP-009725308) as drug target. Methodology: The structure and function of SARSCoV-2 helicase (YP-009725308) predicted by in silico modelling studies. The SWISS-MODEL Structure Assessment tool was used for homology modelling and visual analysis of crystal structure of protein. The validation for structure models was performed by using PROCHECK. Model quality estimates based on the QMEAN and ProSA. The MCULE-1-Click docking, and InterEvDock-2.0 server were used for protein-ligand docking. Results: The SARS-CoV-2 helicase (YP-009725308) model corresponding to probability conformation with 90.9% residue of core section that specifies accuracy of predicted model. The ProSA Z-score score -9.17;indicates the good quality of the model. Inhibitor N-[3-(carbamoylamino) phenyl] acetamide exhibited effective binding affinity against helicase (YP-009725308). Docking studies revealed that Lys-146, Leu-147, Ile-151, Tyr-185, Lys-195, Tyr224, Val-226, Leu-227, Ser-229 are important residues for receptor-ligand interaction. Conclusion: Hence, the proposed inhibitor could potently inhibit SARS-CoV-2 helicase (YP-009725308) that recognized to play key roles during replication of viral RNAs. Overall findings demonstrate the SARS-CoV-2 helicase (nsp13) serve as a target for antivirals to cure COVID-19.