Computer-aided docking studies of phytochemicals from plants Salix subserrata and Onion as inhibitors of glycoprotein G of rabies virus

Abstract

Objective: Rabies is a viral disease caused by the bite of an infected animal commonly a dog majorly affecting people in Africa and Asia and is extremely fatal if the infected person is not vaccinated. The glycoprotein G of the rabies virus is an important viral protein involved in the virus entry through endocytosis and its replication in the host cell; this protein was chosen as the target protein for modeling and docking analysis. Methods: Phytochemicals from plants Salix subserrata and onion have been reported to showing anti-rabies activity and were screened for in silico toxicity using SwissADME and Protox-II servers, and the two phytochemicals passing the filters (+)-catechin and kaempferol were docked with the receptor protein. The phytochemicals were docked using the software AutoDock Vina and SwissDock server by keeping the grid dimensions the same to validate the docking results. Results: (+)-Catechin gave better binding affinity, full fitness, and estimated ΔG values by AutoDock Vina and SwissADME than kaempferol and also formed conventional hydrogen bonds with the target protein; thus, the important active binding residues were also obtained from the results. Conclusion: Hence, ligand (+)-catechin is a potential natural inhibitor against rabies, and the study thus established the importance of natural product-based drug discovery against one of the most neglected and fatal diseases that is rabies.

Keywords

• (+)-catechin
• docking analysis
• glycoprotein g
• kaempferol
• protein modeling