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

Abstract

<jats:title>Abstract</jats:title> <jats:p>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 <jats:italic>in silico</jats:italic> tools. We have implemented our skills, in algae biology and in modeling, as tests in order to identify molecules expressed by the genus <jats:italic>Arthrospira</jats:italic> 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.</jats:p>

C-Phycocyanin-derived Phycocyanobilin as a Potential Nutraceutical Approach for Major Neurodegenerative Disorders and COVID-19- induced Damage to the Nervous System

“…PCB was shown to bind to the viral RNA dependent RNA polymerase at its active site [ 232 ] and to the main SARS-CoV-2 protease (Mpro), which plays an essential role in processing the polyproteins that are translated from SARS-CoV-2 [ 233 ]. Interestingly, docking techniques have showed that the binding energy between PCB and the S spike RBD is close (-7.2 kcal/mol) to the interaction energy between this viral protein domain and its human ACE2 receptor (-12.4 kcal/mol) [ 234 ]. Therefore, these computations suggest that PCB may have potential for impeding the infection and replication mechanism of SARS-CoV-2, although further experimental assays are needed to confirm this hypothesis.…”

Algae-Derived Bioactive Molecules for the Potential Treatment of SARS-CoV-2

“…Other sulfated polysaccharides, such as ulvans (derived from green algae) and fucoidans (derived from brown algae), are also considered to be potential biotherapeutic agents useful against SARS-CoV-2 [5]. An in silico study on the antiviral potential of Arthrospira-derived metabolites against SARS-CoV-2 was performed with three identified molecules (i.e., phycocyanobilin, phycoerythrobilin, and folic acid) that show the binding capability required to compete with SARS-CoV-2 [41]. Another in silico experiment was performed on eight algae-derived compounds obtained from three different red macroalgae (namely, Laurencia papillosa, Gracilaria corticata, and Grateloupia filicina) to screen therapeutic SARS-CoV targets, and these compounds can also be used for further in vitro and in vivo studies to search for antiviral agents that inhibit SARS-CoV-2 [42].…”

Screening of anti-Acinetobacter baumanniiphytochemicals, based on the potential inhibitory effect on OmpA and OmpW functions

“…A library of 384 phytochemicals (electronic supplementary material, table S2) with potential antiinfection properties was used in this study [9,[34][35][36]39]. The three-dimensional structures of the molecules were retrieved from UniProt database.…”