Abstract
The 2019-nCoV virus is a human-infectious coronavirus (CoV). The healthcare workers fighting this outbreak on the front lines have few treatment options available. The main warning symptoms of COVID-19, the disease caused by the new coronavirus, are fever, fatigue, and a dry cough, and it also causes cold-like symptoms like a runny nose which are sometimes similar to symptoms of allergies and sometimes difficult to differentiate between COVID-19 and allergies. The anti-allergic drug molecules can behave as good inhibitors against COVID-19. Molecular docking studies have been performed to examine the inhibitor properties of anti-allergic molecules against COVID-19. The search for better inhibitors has been examined interns of various non-covalent interactions like hydrogen bonds, halogen bonds, van der Waals interactions, and alkyl-n and n–n interactions between small molecules (anti-allergic medicines) with the main protease of COVID-19 using molecular docking and molecular dynamics simulation which reveals that astemizole is the best inhibitor among ten anti-allergic drug molecules.
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Acknowledgements
The authors are thankful to Sardar Patel University, Balaghat, M.P, India & D. B. Science College, Gondia, India for facilitating our research work. The authors are also thankful to Dr. Kalyanashis Jana CSIR-CSMCRI for their support.
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MKS and MRP wrote the main manuscript text and SP prepared the figures. All authors reviewed the manuscript.
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Si, M.K., Patle, M.R. & Pandey, S. Molecular docking and molecular dynamics studies of anti-allergic medicines as inhibitors against COVID-19. J Proteins Proteom 14, 263–276 (2023). https://doi.org/10.1007/s42485-023-00122-8
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DOI: https://doi.org/10.1007/s42485-023-00122-8