Abstract

Background: - Chandipura virus (CHPV), a member of the Rhabdoviridae family, is a significant cause of viral encephalitis in India, with limited treatment options. This highlights the urgent need for novel antiviral drug discovery strategies.
Methods: - This study explores the antiviral potential of Garuga pinnata phytochemicals against CHPV using in-silico approaches. Molecular docking was performed against three viral proteins: Vesicular stomatitis virus (VSV) G-protein, VSV M-protein, and the Chandipura N-protein complex. Seven phytochemicals, including 21-Hydroxydammar-24-en-3-one and 6-Hydroxygaruanin-V, were screened for their binding affinities. ADMET (Absorption, Distribution, Metabolism, Excretion, and Toxicity) profiling was conducted to evaluate their pharmacokinetic properties and safety profiles.
Results:- 21-Hydroxydammar-24-en-3-one exhibited the highest binding affinity with VSV M-protein (-16.2 kcal/mol) and the Chandipura N-protein complex (-15.8 kcal/mol). 6-Hydroxygaruanin-V showed significant binding with VSV G-protein, with binding energies ranging from -13.4 to -16.1 kcal/mol. ADMET analysis revealed favorable drug-likeness for both compounds, with positive pharmacokinetic properties and minimal risks of mutagenicity and carcinogenicity. However, 21-Hydroxydammar-24-en-3-one showed moderate risks in some safety assays.
Conclusion: - The strong binding affinities and favorable ADMET profiles of Garuga pinnata phytochemicals suggest their potential to disrupt CHPV viral assembly, making them promising candidates for antiviral therapy. Future studies should focus on in vivo validation, detailed mechanistic analyses, and optimization of these phytochemicals to enhance their therapeutic efficacy.

Key words: Encephalitis, Phytochemical Ligands, In-Silico Analysis, Molecular Docking, Viral Proteins, ADMET Analysis Receptor Binding, Drug Discovery