Molecular docking insights of Nigella sativa compounds as potential antiviral inhibitory agents against the replication-machinery proteins VPg and RdRP in rabbit hemorrhagic disease virus (RHDV).

ABSTRACT: The Rabbit Hemorrhagic Disease Virus (RHDV) represents a significant threat to rabbit populations globally, affecting both wild and domesticated rabbits, with mortality rates ranging from 50% to 90%. Despite its severity, there is currently no specific treatment available for RHDV. This study investigates the potential of natural compounds derived from Nigella sativa as antiviral agents against RHDV. Molecular docking analysis was conducted to explore the interaction between eleven compounds from Nigella sativa and the two key proteins of RHDV, viral protein genome-linked (VPg) and RNA-dependent RNA polymerase (RdRP), as key proteins involved in viral replication. Explicit-solvent MD (100 ns, 310 K) was performed for four top complexes (VPg/RdRP with nigellidine and dithymoquinone), tracki

SUBMITTER: Afifi YR 

PROVIDER: S-EPMC12667127 | biostudies-literature | 2025 Nov

REPOSITORIES: biostudies-literature