Computational investigation of the alkaloids of <i>Pilocarpus microphyllus</i> species as phytopharmaceuticals for the inhibition of sterol 14&#945;-demethylase protease of <i>Trypanosoma cruzi</i>.

de Sá, Ézio R A; Souza, Janilson L; Costa, Rayla K M; Barros, Rômulo O; de Lima, Carlos E B; Lima, Francisco das C A; Ramos, Ricardo M

Computational investigation of the alkaloids of Pilocarpus microphyllus species as phytopharmaceuticals for the inhibition of sterol 14α-demethylase protease of Trypanosoma cruzi.

de Sá, Ézio R A; Souza, Janilson L; Costa, Rayla K M; Barros, Rômulo O; de Lima, Carlos E B; Lima, Francisco das C A; Ramos, Ricardo M.

Afiliação

de Sá ÉRA; Federal Institute of Education, Science and Technology of Piauí, IFPI, Picos, Piauí, Brazil.
Souza JL; Graduate Program in Chemistry, Federal University of Piauí, PPGQ/UFPI, Teresina, Piauí, Brazil.
Costa RKM; Research Laboratory of the Computational Quantum Chemistry and Drug Planning Group, Chemistry Department, State University of Piauí, GQQC&PF/UESPI, Teresina, Piauí, Brazil.
Barros RO; Research Laboratory in Information Systems, Information Department, Environment, Health and Food Production, Federal Institute of Education, Science and Technology of Piauí, LaPeSI/IFPI, Teresina, Piauí, Brazil.
de Lima CEB; Federal Institute of Education, Science and Technology of Maranhão, IFMA, Bacabal, Maranhão, Brazil.
Lima FDCA; Research Laboratory of the Computational Quantum Chemistry and Drug Planning Group, Chemistry Department, State University of Piauí, GQQC&PF/UESPI, Teresina, Piauí, Brazil.
Ramos RM; Research Laboratory in Information Systems, Information Department, Environment, Health and Food Production, Federal Institute of Education, Science and Technology of Piauí, LaPeSI/IFPI, Teresina, Piauí, Brazil.

J Biomol Struct Dyn ; 41(6): 2555-2573, 2023 04.

Article em En | MEDLINE | ID: mdl-35132947

Assuntos

Alcaloides; Doença de Chagas; Pilocarpus; Trypanosoma cruzi; Humanos; Pilocarpus/química; Simulação de Acoplamento Molecular; Peptídeo Hidrolases; Esteróis; Alcaloides/química; Doença de Chagas/tratamento farmacológico; Endopeptidases

Palavras-chave

ADMET predictions; Chagas disease; DFT; molecular docking; molecular dynamics

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Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Assunto principal: Trypanosoma cruzi / Doença de Chagas / Pilocarpus / Alcaloides Limite: Humans Idioma: En Revista: J Biomol Struct Dyn Ano de publicação: 2023 Tipo de documento: Article País de afiliação: Brasil País de publicação: Reino Unido

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