Quinoxalines against Leishmania amazonensis: SAR study, proposition of a new derivative, QSAR prediction, synthesis, and biological evaluation
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...
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| Published in: | Scientific reports Vol. 13; no. 1; p. 18136 |
|---|---|
| Main Authors: | , , , , , , |
| Format: | Journal Article |
| Language: | English |
| Published: |
London
Nature Publishing Group UK
24-10-2023
Nature Publishing Group Nature Portfolio |
| Subjects: | |
| Online Access: | Get full text |
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| Summary: | 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 [pIC
50
= − 1.51 − 0.96 (E
HOMO
) + 0.02 (PSA); N = 17, R
2
= 0.980, R
2
Adj
= 0.977,
s
= 0.103, and LOO-cv-R
2
(Q
2
) = 0.971]. The activity of the new synthesized compound was estimated (pIC
50
= 5.88) and compared with the experimental result (pIC
50
= 5.70), which allowed to evaluate the good predictive capacity of the model. |
|---|---|
| Bibliography: | ObjectType-Article-1 SourceType-Scholarly Journals-1 ObjectType-Feature-2 content type line 23 |
| ISSN: | 2045-2322 2045-2322 |
| DOI: | 10.1038/s41598-023-45436-1 |