Computational quantum chemistry, molecular docking, and ADMET predictions of imidazole alkaloids of Pilocarpus microphyllus with schistosomicidal properties.

Computational quantum chemistry, molecular docking, and ADMET predictions of imidazole alkaloids of Pilocarpus microphyllus with schistosomicidal properties.

Schistosomiasis affects million people and its control is widely dependent on a single drug, praziquantel. Computational chemistry has led to the development of new tools that predict molecular properties related to pharmacological potential. We conducted a theoretical study of the imizadole alkaloi...

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Bibliographic Details
Main Authors: Jefferson A Rocha, Nayra C S Rego, Bruna T S Carvalho, Francisco I Silva, Jose A Sousa, Ricardo M Ramos, Ionara N G Passos, Josué de Moraes, Jose R S A Leite, Francisco C A Lima
Format: Article
Language:English
Published: Public Library of Science (PLoS) 2018-01-01
Series:PLoS ONE
Online Access:https://journals.plos.org/plosone/article/file?id=10.1371/journal.pone.0198476&type=printable

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https://journals.plos.org/plosone/article/file?id=10.1371/journal.pone.0198476&type=printable

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