In Silico Analysis of Sea Urchin Pigments as Potential TherapeuticAgents Against SARS-CoV-2: Main Protease (Mpro) as a Target.

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

ChemRxiv

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

Año: 2020

2573-2293

The SARS-CoV-2 outbreak has spread rapidly and globally generating a new coronavirus disease(COVID-19) since December 2019 that turned into a pandemic. Effective drugs are urgently needed and drugrepurposing strategies offer a promising alternative to dramatically shorten the process of traditional de novodevelopment. Based on their antiviral uses, the potential affinity of sea urchin pigments to bind main protease(Mpro) of SARS-CoV-2 was evaluated in silico. Docking analysis was used to test the potential of these seaurchin pigments as therapeutic and antiviral agents. All pigment compounds presented high molecular affinityto Mpro protein. However, the 1,4-naphtoquinones polihydroxilate (Spinochrome A and Echinochrome A)showed high affinity to bind around the Mpro ́s pocket target by interfering with proper folding of the proteinmainly through an H-bond with Glu166 residue. This interaction represents a potential blockage of thisprotease ́s activity. All these results provide novel information regarding the uses of sea urchin pigments asantiviral drugs and suggest the need for further in vitro and in vivo analysis to expand all therapeutic usesagainst SARS-CoV-2.