Sea Urchin Pigments as Potential Therapeutic Agents Against the Spike Protein of SARS-CoV-2 Based on in Silico Analysis

BARBIERI, ELENA S.; RUBILAR, TAMARA; GÁZQUEZ, AYELÉN; AVARO, MARISA; SEILER, ERINA N.; VERA-PIOMBO, MERCEDES; GITTARDI, AGUSTÍN; CHAAR, FLORENCIA; FERNANDEZ, JIMENA PIA; SEPULVEDA, LUCAS

ChemRxiv

American Chemical Society, Chinese Chemical Society, The Chemical Society of Japan.

Año: 2020

2573-2293

Several studies have been published regarding the interaction between the spike protein of the novelcoronavirus SARS-CoV-2 and ACE2 receptor in the host cells. In the presente work, we evaluated the in silicoproperties of two sea urchin pigments, Echinochrome A (EchA) and Spinochromes (SpinA) against the Spikeprotein (S) towards finding a potential therapeutic drug against the disease caused by the novel coronavirus(COVID-19). The best ensemble docking pose of EchaA and SpinA showed a binding affinity of -5.9 and -6.7kcal mol-1, respectively. The linked aminoacids (T505, G496 and Y449 for EchA and Y449, Q493 and G496for SpinA) are in positions involved in ACE2 binding in both RBDs frim SARS-CoV and SARS-CoV-2suggesting that EchA and SpinA may interact with Spike proteins drom both viruses. The results suggest thatthese pigments could act as inhibitors of S protein, pointing them as antiviral drugs for SARS-CoV-2