ISSN Approved Journal || eISSN: 2582-8185 || CODEN: IJSRO2 || Impact Factor 8.2 || Google Scholar and CrossRef Indexed
Fast Publication within 48 hours || Low Article Processing Charges || Peer Reviewed and Referred Journal || Free Certificate
Binding affinities of disinfectants and the disinfectant effects of chlorhexidine against SARS-CoV-2
1 Department of Pharmaceutical and Medicinal Chemistry, Faculty of Pharmaceutical Sciences, Nnamdi Azikiwe University, Awka, Anambra State, Nigeria.
2 Department of Pharmacognosy and Traditional Medicine, Faculty of Pharmaceutical Sciences, Nnamdi Azikiwe University Awka, Anambra State, Nigeria.
3 Department of Pharmaceutical and Medicinal Chemistry, Faculty of Pharmaceutical Sciences, Chukwuemeka Odumegwu Ojukwu University, Igbariam, Anambra State, Nigeria.
4 Department of Pharmaceutical Services, Nnamdi Azikiwe University Teaching Hospital, Nnewi, Anambra State, Nigeria.
Research Article
International Journal of Science and Research Archive, 2023, 10(02), 280–286.
Article DOI: 10.30574/ijsra.2023.10.2.0948
Publication history:
Received on 08 October 2023; revised on 19 November 2023; accepted on 21 November 2023\
Abstract:
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
Keywords:
SARS-CoV-2; Disinfectants; Binding Affinities; in silico docking simulations; COVID-19
Full text article in PDF:
Copyright information:
Copyright © 2023 Author(s) retain the copyright of this article. This article is published under the terms of the Creative Commons Attribution Liscense 4.0
