Molecular Docking and Virtual Screening of Boswellia dalzielii Phytochemicals as Potential Inhibitors of Rabies lyssavirus.

Rabies is a fatal viral encephalitic disease caused by the Rabies lyssavirus that has the highest case fatality rate of any infectious disease. Infection with rabies virus takes either the furious form or paralytic form defined by neurological complications or widespread paralysis respectively. This study was aimed to employ computational methods and tools to predict, analyse, and understand the potential antiviral effects of phytochemical compounds from Boswellia dalzielii (hutch) on this virus. To achieve this, the target protein of Rabies lyssavirus was selected from protein data bank. The receptor (8B8V) was prepared using Chimera-1.10.1, PyMOL-2.3.0, and Autodock tools-1.5.6, and the same was done for the reference ligand (PEG), while the phytochemicals were selected from Drugbank and PubChem database. The phytochemicals which were screened out were then extracted and prepared using Autodock tools-1.5.6. Validation of docking protocol was done after which molecular docking was carried out using Linux operating system (Ubuntu)-20.04. The docking results were analysed and visualised using PyMOL-2.3.0 and the front runners were screened on Datawarrior based on the Lipinski’s Rule of Five and toxicity. Following the completion of the aforementioned procedures, the reference ligand was observed to have a mean binding energy of -3.3 Kcal/mol. While the 149 phytoconstituents including the 10 front-runners had lower binding energies ranging from -8.6 to -3.8 Kcal/mol indicating better binding affinity than the reference ligand. Comparing the phytochemicals with the reference ligand of the selected protein, it can be concluded that these phytochemicals exhibit better binding affinity, with Gallocatechin (-8.6 Kcal/mol) having the highest binding affinity, thus, a better anti-rabies activity, however, it failed the Lipinski rule but Luteolin (-7.7 Kcal/mol), Epicatechin (-7.6 Kcal/mol) and Cianidanol (-7.3 Kcal/mol) passed the Lipinski rule and toxicity studies and are also part of the front runners and can be predicted to have better anti-rabies activity.