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

Petit, Léna; Vernès, Léa; Cadoret, Jean-Paul

A race 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 consensus docking and redocking with Autodock Vina and SwissDock, we were able to identify several promising molecules from Arthrospira: phycocyanobilin, phycoerythrobilin, phycourobilin, and folic acid. These four compounds showed reliable binding energies comprised between − 6.95 and − 7.45 kcal.mol(−1) in Autodock Vina and between − 9.285 and − 10.35 kcal.mol(−1) with SwissDock. Toxicity prediction as well as current regulations provided promising arguments for the inclusion of these compounds in further studies to assess their ability to compete with the SARS-CoV-2/ACE2 complex both in vitro and in vivo. SUPPLEMENTARY INFORMATION: The online version contains supplementary material available at 10.1007/s10811-021-02372-9.