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

Abstract

Among many relevant issues dealing with fish farming, microbial infections are a major problem. There are different viral infections, which are continuously creating problems in fish farming and among these viral infections Betanoda viral infection is a foremost problem. The Betanodavirus is an important, emerging group of viruses known to infect around 40 species worldwide. The major target of this virus is the central nervous system and retina of fishes especially in Barramundi species. Viral Nervous Necrosis (VNN) is now a serious problem for different fish species which is yet to be resolved through strong antiviral compounds. The In-silico screening of potential phytochemicals as a drug molecule with low or no side effects against viral nervous necrosis in barramundi is the major objective of the study. The present study discusses the molecular interaction studies carried out between virtually screened phytochemicals and MX protein of barramundi fish. 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. Further intense screening showed that Camphene is the best screened phytochemical with the lowest binding energy in complex with MX protein of Barramundi. Further molecular dynamic simulation study at 100ns (Nano seconds) proved the importance, stability and establishment of camphene as better natural prophylactic and therapeutic approaches to overcome or reduce the problem of viral nervous necrosis in barramundi.