Quinoxalines against Leishmania amazonensis: SAR study, proposition of a new derivative, QSAR prediction, synthesis, and biological evaluation

Quinoxalines against Leishmania amazonensis: SAR study, proposition of a new derivative, QSAR prediction, synthesis, and biological evaluation

Abstract Neglected tropical diseases, such as leishmaniasis, lead to serious limitations to the affected societies. In this work, a structure–activity relationship (SAR) study was developed with a series of quinoxaline derivatives, active against the promastigote forms of Leishmania amazonensis. As...

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Bibliographic Details
Main Authors: Anna Carolina Silva de Jesus Passaes, Juliana Arantes Dantas, Fernanda Landim Lopes, Diego Pereira Sangi, Magaly Girão Albuquerque, Celso Vataru Nakamura, Julliane Yoneda
Format: Article
Language:English
Published: Nature Portfolio 2023-10-01
Series:Scientific Reports
Online Access:https://doi.org/10.1038/s41598-023-45436-1
Description
Summary:Abstract Neglected tropical diseases, such as leishmaniasis, lead to serious limitations to the affected societies. In this work, a structure–activity relationship (SAR) study was developed with a series of quinoxaline derivatives, active against the promastigote forms of Leishmania amazonensis. As a result, a new quinoxaline derivative was designed and synthesized. In addition, a quantitative structure–activity relationship (QSAR) model was obtained [pIC50 = − 1.51 − 0.96 (EHOMO) + 0.02 (PSA); N = 17, R2 = 0.980, R2 Adj = 0.977, s = 0.103, and LOO-cv-R2 (Q2) = 0.971]. The activity of the new synthesized compound was estimated (pIC50 = 5.88) and compared with the experimental result (pIC50 = 5.70), which allowed to evaluate the good predictive capacity of the model.
ISSN:2045-2322

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