Integrated In Silico Evaluation of Neoandrographolide as a Targeted Inhibitor of the Nipah Virus Matrix Protein: Docking Analysis, Lipinski Compliance, and ADMET Profiling

The Nipah virus (NiV) is a highly pathogenic zoonotic agent causing severe respiratory distress and fatal encephalitis. As a priority pathogen on the WHO R&D Blueprint, there is an urgent need for targeted antivirals. This study focuses on the Nipah Virus Matrix (M) protein (PDB ID: 7TXZ), a master regulator of viral assembly and budding. We investigate the inhibitory potential of Neoandrographolide, a bioactive diterpenoid glycoside from Andrographis paniculata. Utilizing PyMOL for quaternary structure preservation and PyRx for molecular docking, we identified a high-affinity binding interaction of -8.3 kcal/mol Comprehensive ADMET profiling via SwissADME revealed that while Neoandrographolide exhibits high gastrointestinal absorption and perfect Lipinski Rule of Five compliance, its polar surface area (125.68 Å) currently limits blood-brain barrier (BBB) permeation. This paper details the structural basis of this interaction and provides a roadmap for future drug modifications to enhance neuro-penetrance for encephalitis treatment.