Natural Products as Potential Inhibitors for SARS-CoV-2 Papain-Like Protease: An in Silico Study

• Jesus Alvarado-Huayhuaz Universidad Nacional de Ingeniería http://orcid.org/0000-0003-4912-3178
• Fabian Jimenez Alluriam HealthCare Inc. http://orcid.org/0000-0003-1385-7946
• Gerson Cordova-Serrano Universidad María Auxiliadora http://orcid.org/0000-0002-5591-0322
• Ihosvany Camps UNIFAL http://orcid.org/0000-0001-5898-1313
• Wilmar Puma-Zamora Universidad Nacional de Ingeniería / Universidad Nacional de San Antonio Abad del Cusco http://orcid.org/0000-0001-9101-531X

Resumo

In December 2019 in Wuhan, China, the first case of a patient infected with a new coronavirus was reported, later called SARS-CoV2 by the World Health Organization, and so far, there is no approved drug or vaccine against this new virus. Considering this, previous studies identified several essential SARS-CoV-2 viral proteins, among these to the papain-like protease (PLpro), an enzyme with an important role in viral spread and evading the host immune response, making it an attractive drug target. For this reason, using a library of 213,038 structures of natural products and virtual screening, we identified 10 molecules with high affinity for residues of the SARS-CoV-2 PLpro allosteric site, which could be tested in vitro against the virus or as lead-compounds to develop inhibitors that are more effective.

Palavras-chave: SARS-CoV-2, Natural products, Virtual screening