An In-silico approaches for identification of potential natural antiviral drug candidates against Erythrocytic necrosis virus (Iridovirus) by targeting Major capsid protein: A Quantum mechanics calculations approach

A member of the Iridoviridae family has been detected as erythrocytic necrosis virus (ENV), which causes viral (VEN) in 20 marine and anadromous fishes. The major capsid protein (MCP) is main structural iridoviruses responsible for causing disease various It found that VEN utilizes to enter into host cell blocking entry by targeting can reduce economic losses caused pathogen. objective study was evaluate inhibitory potentiality 48 compounds Allium sativum one medicinal plants reported show potential antiviral activity against pathogens, but promoted pathogens not yet reported. MCP retrieved, modeled, refined, validated this experiment. binding affinity calculated with docking, ADMET, molecular dynamics (MD) simulation approaches predict PubChem CID 12303662 compound binds strongly a -9.7 after optimization. For theoretical calculation, HOMO-LUMO gap score also calculated. best ADMET were selected optimization analysis re-docking. As result research, it possible deduce these phytochemicals might act significant inhibitors MCP. More in-vitro testing needed establish their effectiveness.