Computer Aided Perspective Study of Justecia tranquebariensis on Rabies Virus

Abstract

Objective: Rabid is a viral disease that mostly affects individuals in Asia and Africa and is caused by a rabid animal, most commonly a dog, when the person is not inoculated. The rabies virus phosphoprotein 3L32 is a non-catalytic polymerase cofactor that is assumed to be a regulatory protein involved in viral transcription and replication; this protein was chosen as the target protein for modelling and docking study.

Methods: To investigate the possible anti-rabies action, phytochemicals from the leaves of the plant Justicia tranquebariensis were chosen. The structures in UCSF Chimera 1.13.1 were built using the extracted chemical constituent's CID (Compound identification) or SMILES (Simplified Molecular Input Line Entry System) from the Pubchem database. These structures are treated to energy reduction and 3D cleaning before being stored in PDB format. The suggested constructions were docked using the Auto Dock 1.5.6 tool.

Results: The phyto-chemicals brassicasterol and phytosterol derived from the plant Justicia tranquebariensis have higher docking energy. The molecules containing hydrogen bonds to amino acid residues, such as ASP 98, ASN 90, and MET 108, demonstrated higher binding effectiveness among the chemical ingredients. Brassicasterol from Justicia tranquebariensis had a higher binding effectiveness to the rabies virus's phosphoprotein 3L32 than the other chemicals.

Conclusion: As a consequence, the chemical components Brassicasterol of Justicia tranquebariensis have been proved to be a possible natural rabies inhibitor, and the study has thus verified the importance of natural product-based treatment development against one of the most neglected and destructive rabies.