Identification of Zika Virus NS5 Novel Inhibitors 2 through Virtual Screening and Docking Studies

Muhammad Faheem, Syed Babar Jamal

ABSTRACT

Objective: Screening of ZINC inhibitors library for Zika virus (ZIKV) Non Structural 5 (NS5) protein as potential drug target.
Place and Duration of Study: The study was carried out at Department of Biological Sciences of National University of Medical Sciences, Rawalpindi, Pakistan from December 2018 to March 2019.
Materials and Methods: NS5 protein was obtained from Protein data bank (PDB ID: 5TMH) and screened against ZINC library of 11,193 drug-like molecules for NS5 and 3 ligands were identified based on optimum binding energy. MOE, PyMOL and CLUSTALW were used for docking studies and structural analysis.
Results: Out of 11, 193 compounds, three ligands were observed to interact with residues of the Methyl Transferase (MT) domain of NS5. These ligands fit in the MT domain by making hydrogen and hydrophobic interactions in the active site and S-adenosyl-methionine (SAM) binding pocket.
Conclusion: Hence, upon experimental validation, these ligands can be utilized as potential inhibitors against NS5 MT activity to control ZIKV viral replication and ultimately control the disease.

Key Words: Docking, Ligands, Protein, Zika Virus.

How to cite this: Faheem M, Jamal SB. Identification of Zika Virus NS5 Novel Inhibitors through Virtual Screening and Docking Studies. Life and Science. 2020; 1(1): 2-6. doi: https://doi.org/10.37185/LnS.1.1.42

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