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Repurposing the natural compounds as potential therapeutic agents for COVID-19 based on the molecular docking study of the main protease and the receptor-binding domain of spike protein
Eskandari, V., Journal of Molecular Modeling, doi:10.1007/s00894-022-05138-3
Eskandari, Repurposing the natural compounds as potential therapeutic agents for COVID-19 based on the molecular docking.., , V., Journal of Molecular Modeling, doi:10.1007/s00894-022-05138-3
May 2022   Source   PDF  
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In Silico study identifying folic acid, among other compounds, as a potential inhibitor of the SARS-CoV-2 Mpro and spike proteins.
Eskandari et al., 16 May 2022, peer-reviewed, 1 author.
In Silico studies are an important part of preclinical research, however results may be very different in vivo.
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Repurposing the natural compounds as potential therapeutic agents for COVID-19 based on the molecular docking study of the main protease and the receptor-binding domain of spike protein
Vajiheh Eskandari
Journal of Molecular Modeling, doi:10.1007/s00894-022-05138-3
Severe acute respiratory syndrome coronavirus (SARS-CoV-2) enters the cell by interacting with the human angiotensinconverting enzyme 2 (ACE2) receptor through the receptor-binding domain (RBD) of spike (S) protein. In the cell, the viral 3-chymotrypsin-like cysteine protease (3CLpro) enzyme is essential for its life cycle and controls coronavirus replication. Therefore, the S-RBD and 3CLpro are hot targets for drug discovery against SARS-CoV-2. This study was to identify repurposing drugs using in silico screening, docking, and molecular dynamics simulation. The study identified bentiamine, folic acid, benfotiamine, and vitamin B12 against the RBD of S protein and bentiamine, folic acid, fursultiamine, and riboflavin to 3CLpro. The strong and stable binding of these safe and cheap vitamins at the important residues (R403, K417, Y449, Y453, N501, and Y505) in the S-protein-ACE2 interface and 3CLpro binding site residues especially active site residues (His 41 and Cys 145), indicating that they could be valuable repurpose drugs for inhibiting SARS-CoV-2 entry into the host and replication.
Supplementary Information The online version contains supplementary material available at https:// doi. org/ 10. 1007/ s00894-022-05138-3. Author contribution This manuscript has been done by myself, and there was no coauthor. Declarations Ethics approval This study does not require ethics approval. Consent to participate This study does not require participant approval. Consent for publication This study does not require publication approval. Competing interests The author declares no competing interests. Publisher's note Springer Nature remains neutral with regard to jurisdictional claims in published maps and institutional affiliations.
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