info:eu-repo/semantics/article
In Silico Analysis of Sea Urchin Pigments as Potential Therapeutic Agents Against SARS-CoV-2: Main Protease (Mpro) as a Target
Fecha
2020-07Registro en:
Rubilar Panasiuk, Cynthia Tamara; Barbieri, Elena Susana; Gázquez, Ayelén; Avaro, Marisa; Vera Piombo, Mercedes; et al.; In Silico Analysis of Sea Urchin Pigments as Potential Therapeutic Agents Against SARS-CoV-2: Main Protease (Mpro) as a Target; American Chemical Society; ChemRxiv; 7-2020; 1-20
2573-2293
CONICET Digital
CONICET
Autor
Rubilar Panasiuk, Cynthia Tamara
Barbieri, Elena Susana
Gázquez, Ayelén
Avaro, Marisa
Vera Piombo, Mercedes
Gittardi Calderón, Agustín Adolfo
Seiler, Erina Noé
Fernandez, Jimena Pía
Sepúlveda, Lucas Roberto
Chaar, Florencia
Resumen
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 drug repurposing strategies offer a promising alternative to dramatically shorten the process of traditional de novo development. 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 sea urchin pigments as therapeutic and antiviral agents. All pigment compounds presented high molecular affinity to 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 protein mainly through an H-bond with Glu166 residue. This interaction represents a potential blockage of this protease´s activity. All these results provide novel information regarding the uses of sea urchin pigments as antiviral drugs and suggest the need for further in vitro and in vivo analysis to expand all therapeutic uses against SARS-CoV-2.