Abstract
The Zika virus (ZIKV) has gained attention for the last few years due to the congenital microcephaly and Guillain–Barre Syndrome that resulted in humans. The non-structural protein-3 (NS3) helicase of ZIKV play an important role in viral RNA replication. In this article, we performed hundred nanosecond molecular dynamics simulation and molecular docking of the NS3 helicase of ZIKV with 1,4-benzothiazine derivatives. The root mean square deviation (RMSD) analyses showed the stability of the NS3 helicase. The simulation showed that the flexible and rigid domains of the protein play a crucial role during the RNA replication process. All such domains with ligand binding pockets can be targeted for drug design. The molecular docking showed that the strong hydrogen bonding and arene-cation interactions are responsible for the binding between NS3 and 1,4-benzothiazine derivatives, which provides a new dimension for potent drug design for ZIKV.
Highlights
Zika virus (ZIKV) is a mosquito-borne flavivirus like yellow fever virus, dengue virus (DENV), West Nile virus (WNV) and chikungunya [1]
Molecular docking of 1,4‐benzothiazine derivatives On docking several derivatives of 1,4-benzothiazine with ZIKV non-structural protein-3 (NS3) helicase, they bind inside the ATP binding pocket of the enzyme
Helicase enzyme of various viruses is an important drug target and in this study, we reported the utilization of 1-4 benzothiazine derivatives as inhibitor of ZIKV helicase for the docking study
Summary
Zika virus (ZIKV) is a mosquito-borne flavivirus like yellow fever virus, dengue virus (DENV), West Nile virus (WNV) and chikungunya [1]. It contains a singlestranded positive RNA with a total of 10,794-nucleotides in its genome [2]. The ZIKV transmission occurs through numerous Aedes spp. mosquitoes, including Aedes africanus, Aedes luteocephalus, Aedes hensilli, and Aedes aegypti [3,4,5,6]. The ZIKV was observed in rhesus monkey amid observation of yellow fever in the zika woodland in Uganda in the year 1947 and it was initially reported in people in 1952 [7, 8]. From May, 2015 onward there was a boom in the spread of ZIKV in Brazil and from there it spread to other countries [11, 12]
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