Reactivity and binding mode of disulfiram, its metabolites, and derivatives in SARS-CoV-2 PLpro: insights from computational chemistry studies

Autor:	Pablo Andrei Nogara, Folorunsho Bright Omage, Gustavo Roni Bolzan, Cássia Pereira Delgado, Laura Orian, João Batista Teixeira Rocha
Rok vydání:	2022
Předmět:	Inorganic Chemistry Antiviral compounds COVID-19 DFT calculations Disulfiram Docking Organochalcogens Computational Theory and Mathematics Organic Chemistry Physical and Theoretical Chemistry Catalysis Computer Science Applications
Zdroj:	Journal of Molecular Modeling. 28
ISSN:	0948-5023 1610-2940
DOI:	10.1007/s00894-022-05341-2
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_dedup___::9f551a7f3fba76e104e86830528204d9 https://doi.org/10.1007/s00894-022-05341-2 Zobrazit plný text záznamu Full text from SpringerLink