Designing of new trans-stilbene derivative: An entry barrier of Zika virus in host cell

A large population in the world lives in tropical and subtropical regions, showing a high risk of Zika viral infection which leads to a situation of global health emergency and demands extensive research to create effective antiviral medicines. Herein, we introduce the design of a new derivatized trans-stilbene molecule to investigate the inhibition of Zika virus entry into the host cell by molecular docking approach. The synthesized compound has been characterized by different analytical techniques such as FTIR, ¹H NMR,¹³C NMR and UV-visible spectroscopy as well as Mass spectrometry (MS). Moreover, the complete structure elucidation was achieved via X-ray crystallography and DFT analysis. The article describes the life cycle and genome of the Zika virus along with its mechanism of entry inhibition by illustrating the structure and function of the ZIKV envelop (E) protein. The docking studies disclosed that the newly synthesized stilbene compound confers an excellent inhibitory response towards the entry of Zika virus in host cells as supported by calculated docking score and its binding conformation with Zika virus E-protein. Further, the normal mode analysis (NMA) simulation technique is used to predict the conformational states of the target E-protein, which explains the potency of the compound to bind with the Zika virus E-protein. We hope that the present study will help and encourage researchers in the field of medicinal chemistry to develop potential drugs against the Zika virus.