Revista de Bioquímica e Biologia Molecular Acesso livre

Abstrato

Phycocyanine as a Potential Inhibitor of SARS-CoV-2-Spike/TMPRSS2 and SARS-CoV-2-RBD/ACE2 Interactions: An In silico Approach

Khattab Al-Khafaji, Tugba Taskin-Tok, Zafer Cetin, Eyup Ilker Saygili, Selin Sayın, Sinem Ugur, Merve Goksin Karaaslan, Oral Cenk Aktas, Esra Küpeli Akkol* and Haroon Khan

The global pandemic caused by infections ofthe newcoronavirus(COVID-19)makes it necessary to find possible less toxic and easily accessible therapeutic agents. In this study, we used strategies protein-protein docking to analyze phycocyanine against SARS-CoV-2-Spike/ TMPRSS2 and SARS-CoV-2-RBD/ACE2 for the treatment of COVID-19. The evaluation was performed with the binding affinities, RMSD values and number of hydrogen bonds ZDOCK calculated by Discovery Studio 2019. Preliminary resultssuggested that phycocyanine hasthe best binding energy according to TMPRSS2 and ACE2 and that it is capable of promoting structural changes in the viral protease by inducing folding of the enzyme. Phycocyanine brings the enzymes to a more compact conformational state compared to the first state, compared to TMPRSS2 and ACE2, respectively. These results are interesting because Phycocyanine can serve as a starting point for subsequent experimental or/and in silico studies based on chemical structure-activity relationships taking this molecule and its possible derivatives.