ADMET Analysis of Favipiravir and its Binding Mechanism with Nipah Virus Polymerase Complex

The Nipah virus (NiV), a zoonotic pathogen with a high mortality rate, continues to pose a global health risk due to the absence of effective antiviral treatments. This study explores the pharmacokinetic behavior and inhibitory potential of Favipiravir against NiV using in silico approaches. ADMET profiling revealed that Favipiravir possesses high gastrointestinal absorption, low blood-brain barrier permeability, and moderate renal clearance (1.34 mL/min/kg), with a half-life of 2–5 hours. Its physicochemical profile, including a topological polar surface area of 88.84 Å ² and LogP of 0.39, supports good oral bioavailability. Toxicity predictions indicated a low acute toxicity with an LD ₅₀ of 1717 mg/kg, placing it in toxicity class 4, and no PAINS or Brenk alerts, suggesting minimal assay interference or structural red flags. Molecular docking with the NiV polymerase complex identified key interactions with residues such as LEU-1572, HIS-1568, and ARG-1561. Among ten docking clusters, Cluster 9 exhibited the highest AC score (21.02) and a favorable SwissParam score (−5.87), indicating a stable and energetically favorable ligand-protein complex. These findings highlight Favipiravir’s potential as a therapeutic candidate against NiV and underscore the value of computational screening in antiviral drug development.