Abstract
In December 2019 in Wuhan, China, the first case of a patient infected with a new coronavirus was reported, later called SARS-CoV-2 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 (PL\(^{pro}\)), 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 PL\(^{pro}\) allosteric site, which could be tested in vitro against the virus or as lead-compounds to develop inhibitors that are more effective.
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Acknowledgments
The team gives special thanks to Siembra Empresa Pública (Imbabura, Ecuador) for their support with Quinde 1 supercomputer. Also thanks to Dr. Meng Guo and Dr. Li Wang (National Supercomputing Center in Jinan, China), for their support with the implementation of Vina and helpful discussions, and to Dr. Ana Valderrama (Universidad Nacional de Ingeniería, Perú) for her personal financial contribution to the project. Finally, remembering that #SinCienciaNoHayFuturo.
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Alvarado-Huayhuaz, J., Jimenez, F., Cordova-Serrano, G., Camps, I., Puma-Zamora, W. (2020). Natural Products as Potential Inhibitors for SARS-CoV-2 Papain-Like Protease: An in Silico Study. In: Setubal, J.C., Silva, W.M. (eds) Advances in Bioinformatics and Computational Biology. BSB 2020. Lecture Notes in Computer Science(), vol 12558. Springer, Cham. https://doi.org/10.1007/978-3-030-65775-8_25
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DOI: https://doi.org/10.1007/978-3-030-65775-8_25
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