Docking and in silico toxicity assessment of Arthrospira compounds as potential antiviral agents against SARS-CoV-2

Abstract A course is currently being launched as a result of the international health situation. This race aims to find, by various means, weapons to counter the Covid-19 pandemic now widespread on all continents. The aquatic world and in particular that of photosynthetic organisms is regularly highlighted but paradoxically little exploited in view of the tremendous possibilities it offers. Computational tools allow not only to clear the existence and activity of many molecules, but also to model their relationships with receptors identified in potential hosts. On a routine basis, our laboratory carries out a research activity on functionalities of molecules derived from algae, using in silico tools. We have implemented our skills, in algae biology and in modeling, as tests in order to identify molecules expressed by the genus Arthrospira showing an antiviral potential and more particularly anti SARS-CoV-2. Using Autodock Vina, we were able to identify 3 molecules: phycocyanobilin, phycoerythrobilin and folic acid. These 3 compounds showed binding energies able to compete with the SARS-CoV-2/ACE2 complex. Toxicity prediction as well as current regulations support their use as potential candidates for the fight against Covid-19.