Sea urchin pigments as potential therapeutic agents against the spike protein of SARS-CoV-2 based on in silico analysis

BARBIERI, ELENA S.; AVARO, MARISA; GITTARDI, AGUSTÍN A.; SEPÚLVEDA, LUCAS R.; GAZQUEZ, AYELÉN; VERA-PIOMBO, MERCEDES; FERNÁNDEZ, JIMENA P.; GAZQUEZ, AYELÉN; VERA-PIOMBO, MERCEDES; FERNÁNDEZ, JIMENA P.; RUBILAR, CHYNTIA TAMARA; SEILER, ERINA NOÉ; CHAAR, FLORENCIA; RUBILAR, CHYNTIA TAMARA; SEILER, ERINA NOÉ; CHAAR, FLORENCIA; BARBIERI, ELENA S.; AVARO, MARISA; GITTARDI, AGUSTÍN A.; SEPÚLVEDA, LUCAS R.

ChemRxiv

American Chemical Society (ACS), Chinese Chemical Society, Chemical Society

Año: 2020

2573-2293

Several studies have been published regarding the interaction between the spike protein of the novel coronavirus SARS-CoV-2 and ACE2 receptor in the host cells. In the presente work, we evaluated the in silico properties of two sea urchin pigments, Echinochrome A (EchA) and Spinochromes (SpinA) against the Spike protein (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 -6.7 kcal mol-1, respectively. The linked aminoacids (T505, G496 and Y449 for EchA and Y449, Q493 and G496 for SpinA) are in positions involved in ACE2 binding in both RBDs frim SARS-CoV and SARS-CoV-2 suggesting that EchA and SpinA may interact with Spike proteins drom both viruses. The results suggest that these pigments could act as inhibitors of S protein, pointing them as antiviral drugs for SARS-CoV-2.