Binding affinities of disinfectants and the disinfectant effects of chlorhexidine against SARS-CoV-2

Objective: Severe Acute Respiratory Syndrome Coronavirus 2 (SARS-CoV-2) is a single stranded positive sense RNA enveloped virus. The spike glycoprotein on this virus surface binds to the human angiotensin- converting enzyme2 receptor hence leads to cell entry into the host. Its primary route of entry is the upper respiratory tract or the facial muscosal surfaces. Disinfectants are chemical agents that destroys the structural proteins of SARS-CoV-2 thereby decreasing the decree of infection and reducing the emission of variants. The study investigated the binding affinities of disinfectants against SARS-CoV-2 by in silico docking simulations.
Methods: We searched for COVID-19 protein target, 6VSB was selected in Protein Data Bank. The protein was prepared and saved as pdbqt. The approved disinfectants were selected and downloaded from pubchem. The mol2 file of the disinfectants were prepared and saved as pdbqt. Validation of docking protocol was done. The molecular docking was done using Autodock Vina-4.2.6 in the Linux operating system (ubuntu). The docking process was repeated four times for the protein and each of the ligand for the calculation of the average and standard deviation. The docking results were analysed and visualized using  PyMol-v1.3r1-ed win32.
Results: The results obtained shows that chlorhexidine had binding affinities of -7.23 and cetrimide had binding affinities of -4.28.
Conclusion: The study concludes that chlorhexidine has a strong disinfectant effects against SARS-CoV-2