ChemRxiv
These are preliminary reports that have not been peer-reviewed. They should not be regarded as conclusive, guide clinical practice/health-related behavior, or be reported in news media as established information. For more information, please see our FAQs.
1/1
3 files

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

preprint
submitted on 02.07.2020 and posted on 03.07.2020 by Tamara Rubilar, Elena Susana Barbieri, Ayelén Gázquez, Marisa Avaro, Mercedes Vera-Piombo, Agustín Gittardi, Erina Noé Seiler, Jimena Pía Fernandez, Lucas Sepulveda, Florencia Chaar
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.

History

Email Address of Submitting Author

barbieri@cenpat-conicet.gob.ar

Institution

CESIMAR CONICET

Country

Argentina

ORCID For Submitting Author

0000-0003-4860-3954

Declaration of Conflict of Interest

No conflict of interest

Exports