In silico studies of phycobilins as potential candidates for inhibitors of viral proteins associated with COVID-19
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Abstract
In this in silico study, it was investigated whether phycobilins (phycocyanobilin, phycoerythrobilin, and phycourobilin) could be inhibitors of the activity of the main proteins of the SARS-CoV-2 virus. All chromophores exhibited a binding energy value of ≥ −37 kJ mol-1 for PLpro-WT, PLpro-C111S, helicase-ANP binding site, Nsp3-macrodomain, Nsp3-MES site, and Nsp10/14-N7-Mtase. Phycocyanobilin showed the highest binding energy of -44.77 kJ mol-1 against the target protein PLpro-C111S. It was found that, apart from the hydrogen bonds and hydrophobic interactions, phycobilins also form electrostatic interactions with the SARS-CoV-2 proteins. The network of non-covalent interactions was found to be important for the stability of the examined virus proteins. All phycobilins have good pharmacokinetic and drug-likeness properties. This study's results suggest that the screened phycobilins could serve as promising drugs for the treatment of COVID-19 with further rigorous validation studies.
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This work is licensed under a Creative Commons Attribution 4.0 International License.
Authors retain copyright and grant the journal right of first publication with the work simultaneously licensed under a Creative Commons Attribution license 4.0 that allows others to share the work with an acknowledgement of the work's authorship and initial publication in this journal.
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Ministarstvo Prosvete, Nauke i Tehnološkog Razvoja
Grant numbers 451-03-66/2024-03/200026 and 451-03-66/2024-03/200168
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