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BCR-ABL Tyrosine Kinase Inhibitors as Candidates for the Treatment of COVID-19: Molecular Docking, Pharmacophore Modeling, ADMET Studies

Attia, Mohamed S.
; 
Hassanballah, Mohammed Y.
; 
Negida, Ahmed
; 
Sebaiy, Mahmoud M.
; 
Ziedan, Noha
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Affiliation
University of Chester, Zagazig University
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Publication Date
2021-08-08
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Chemical Engineering
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Abstract
The novel coronavirus pandemic (COVID-19) caused by SARS-CoV-2 has affected more than 53 million individuals worldwide. Currently, there is a dire need to develop or find potential drugs that can treat SARS-CoV-2 infection. One of the standard methods to accelerate drug discovery and development in pandemics is to screen currently available medications against the critical therapeutic targets to find potential therapeutic agents. The literature has pointed out to the 3CLpro and RdRp proteins as the most important proteins involved in viral replications. In the present study, we used an in-silico modeling approach to examine the affinity of six tyrosine kinases inhibitors (TKIs), Imatinib, Ponatinib, Nilotinib, Gefitinib, Erlotinib, and Dasatinibagainst the 3CLpro and RdRp by calculating the energy balance. The six tested TKIs had energy balance values of more than -7 Kcal/mol for both viral target proteins. Nilotinib and Ponatinib showed the highest affinity for 3CLpro (-8.32, -8.16, respectively) while Dasatinib, Ponatinib, and Imatinib presented the strongest binding toRdRp(-14.50, -10.57, -9.46, respectively). Based on these findings, we recommend future evaluations of TKIs for SARs-CoV-2 infection in-vitro and further testing in clinical trials.
Citation
Attia, M., Hassaballah, M., Negida, A., Sebaiy, M., & Ziedan, N. (2022). BCR-ABL Tyrosine Kinase Inhibitors as Candidates for the Treatment of COVID-19: Molecular Docking, Pharmacophore Modeling, ADMET Studies. Biointerface Research in Applied Chemistry, 12(3), 3357-3371. https://doi.org/10.33263/BRIAC123.33573371
Publisher
AMG Transcend Association
Journal
Biointerface Research in Applied Chemistry
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URI
http://hdl.handle.net/10034/627543
DOI
10.33263/BRIAC123.33573371
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Article
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ISSN
2069-5837
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https://biointerfaceresearch.com/wp-content/uploads/2021/08/20695837123.33573371.pdf