Molecular docking and simulation study to identify antiviral agent by targeting MX protein against Betanodavirus causing viral nervous necrosis in Barramundi

Findings based on virtual screening, calculation of molecular properties and bioactivity score showed that among 101 compounds, the hypogallic acid, cineole, eugenol, linalool, camphene, oligonol, azulene, caravacrol, pistol and squalene are the active phytochemicals against the selected MX protein. There are many progresses have been made against this disease in Lates Calcarifer through molecular biology approaches such as development of a Barramundi brain (BB) cell line from the Barramundi brain tissue as well as it has seen that there is existence of Betanodavirus in BB (Barramundi brain) cell lines which induces the expression of MX protein against this disease7. The major highlights of this study was to understand the stability and binding mode between MX and the best possible ligand using virtual screening, molecular docking and molecular dynamics simulations22 and then after docking the compound having the least binding energy is selected as the best then it's dynamic simulation as well as Induced flexible docking was performed to get the best conformation and the stability of compound against the Betanodavirus. Through extensive literature survey and Pub-Chem search, 101 molecules were screened on the basis of their antibacterial and antiviral activity against fish viral and bacterial diseases based on the published data.