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Upgrading nirmatrelvir to inhibit SARS-CoV-2 Mpro via DeepFrag and free energy calculations

The first oral drug for the treatment of COVID-19, Paxlovid, has been authorized; however, nirmatrelvir, a major component of the drug, is reported to be associated with some side effects. Moreover, the appearance of many novel variants raises concerns about drug resistance, and designing new potent...

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Detalles Bibliográficos
Autores principales:	Tam, Nguyen Minh, Nguyen, Trung Hai, Pham, Minh Quan, Hong, Nam Dao, Tung, Nguyen Thanh, Vu, Van V., Quang, Duong Tuan, Ngo, Son Tung
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	Elsevier Inc. 2023
Materias:	Article
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10233213/ https://www.ncbi.nlm.nih.gov/pubmed/37295158 http://dx.doi.org/10.1016/j.jmgm.2023.108535

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