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Study of the interactions of di- and tri-terpenes from Stillingia loranthacea with the enzyme NSP16-NSP10 of SARS-CoV-2

2022; CENTRO UNIVERSITÁRIO CHRISTUS; Volume: 10; Issue: 1 Linguagem: Inglês

10.12662/2317-3076jhbs.v10i1.4237.p1-10.2022

ISSN

2317-3084

Autores

João Batista de Andrade Neto, Emanuelle Machado Marinho, Cecília Rocha da Silva, Lívia Gurgel do Amaral Valente Sá, Vitória Pessoa de Farias Cabral, Thiago M Cândido, Wildson Max Barbosa da Silva, Letícia Bernardo Barbosa, Bruno C. Cavalcanti, Pedro de Lima‐Neto, Emmanuel Silva Marinho, Akenaton Onassis Cardoso Viana Gomes, Hélio Vitoriano Nobre Júnior,

Tópico(s)

Medicinal Plant Research

Resumo

Objective: This study aimed to evaluate the interactions of di- and tri-terpenes from Stillingia loranthacea with the enzyme NSP16-NSP10 of SARS-CoV-2, important for viral replication. Methods : The molecular docking technique was used to evaluate this interaction. Results : The analysis showed that the evaluated compounds obtained RMSD values of 0.888 to 1.944 Å and free energy of -6.1 to -9.4 kcal/mol, with the observation of hydrogen bonds, salt bridges, and pi-sulfur, pi-alkyl, and hydrophobic interactions. Conclusion : Thus, the results obtained show the potential of the compounds analyzed against the selected target. Since computer simulations are only an initial step in projects for the development of antiviral drugs, this study provides important data for future research.

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