Phytochemical profiling, antiviral activities, molecular docking, and dynamic simulation of potential Indian medicinal plants against NDV

Newcastle disease remains a major threat to poultry farming, especially in village chickens, causing substantial economic losses estimated at 116,591 metric tons of poultry products annually. Despite widespread vaccination, NDV persists as an endemic pathogen in many regions, underscoring the need for novel antiviral interventions. Indian medicinal plants have long been used in traditional medicine and represent a promising source of antiviral phytochemicals. This study aims to investigate the antiviral potential of selected Indian medicinal plant phytochemicals against Newcastle disease virus (NDV) using computational approaches. Seventeen key phytochemicals were selected from Indian medicinal plants, and a larger dataset of 201 compounds was retrieved from PubChem and screened using ADME analysis. Molecular docking against two essential NDV proteins—hemagglutinin-neuraminidase (HN) and fusion (F) proteins—was performed using Schrödinger tools. Protein–ligand interactions and 100-ns molecular dynamics simulations were conducted to assess structural stability and binding dynamics. Activity spectrum predictions were used to evaluate antiviral potential and toxicity. Among the screened compounds, Moringa citrifolia emerged as a promising plant, with its phytochemical 3-hydroxymorindone showing the strongest binding affinity toward the HN protein. Several phytochemicals demonstrated stable interactions with NDV targets during MD simulations and exhibited predicted antiviral activity with minimal toxicity. The findings suggest that selected phytochemicals from Indian medicinal plants, particularly 3-hydroxymorindone, possess significant therapeutic potential against NDV. These in-silico results support further in-vitro and in-vivo validation to advance phytochemical-based antiviral drug development for Newcastle Disease Virus management.