A computational approach for molecular characterization of Covaxin (BBV152) and its ingredients for assessing its efficacy against COVID-19

Abstract SARS- CoV-2 vaccination is a life-saving strategy for the entire population living in this pandemic. A dozen vaccines against SARS- CoV-2 were developed and approved for the combat of the COVID-19 pandemic. However, there are many concerns on all vaccines, particularly on the immunogenicity and reactogenicity of vaccines, such as Covaxin. Covaxin (a vaccine code-named BV152), an inactivated COVID-19 vaccine. To address the concern outlined above, we explored the molecular and protein interactions between S protein, angiotensin-converting enzyme 2 (ACE2), and human serum albumin (HSA) with the ingredients of covaxin along with its drug-likeness property. The Autodock Vina shows stronger interactions of 2-phenoxyethanol, imidazoquinolinone (covaxin ingredients) with virus-cell surface S protein, human cell membrane receptor ACE2, and plasma albumin. The molecular and protein-protein interactions of S protein with ACE2 in the presence of 2-phenoxyethanol and imidazoquinolinone may affect the S protein function by reducing the binding energy between these proteins. Covaxin vaccine showed excellent efficacy in averting the virus and may result in herd immunity. As reported here, imidazoquinolinone, used as an ingredient of covaxin, may have the drug-likeness property based on pharmacokinetic and physicochemical parameters. However, the results should be interpreted with caution as there are limitations such as immune response and adverse effects after vaccination.