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

ELENA SUSANA BARBIERI, TAMARA RUBILAR, AYELÉN GÁZQUEZ, MARISA AVARO, ERINA NOÉ SEILER, MERCEDES VERA-PIOMBO, AGUSTÍN GITTARDI, FLORENCIA CHAAR, JIMENA PÍA FERNANDEZ, LUCAS SEPULVEDA

ChemRxiv

American Chemical Society (ACS), Chinese Chemical Society, The Chemical Society of Japan, Gesellschaft Deutscher Chemiker, Royal Society of Chemistry

Año: 2020

2573-2293

In the last few months, 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 present work, we evaluated the in silico properties of two sea urchin pigments, Echinochrome A (EchA) and Spinochromes (Spin A) against 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 EchA and SpinA showed a binding affinity of -5.9 and -6.7 kcal mol -1 , respectively. The linked aminoacids (Y505, G496 and Y449 for EchA and Y449, Q498, Q493 and G496 for SpinA), are in positions involved in ACE2 binding in both RBDs from SARS-CoV and SARS-CoV-2 suggesting that EchA and SpinA may interact with Spike proteins from both viruses. The results suggest that these pigments could act as inhibitors of S protein, pointing them as antiviral drugs for SARS-Cov-2. Since this study is performed computationally, it requires in vitro and in vivo experiments for further validation.