2D-QSAR Study of Thiazole derivatives as 5-Lipoxygenase inhibitors
DOI:
https://doi.org/10.18687/LACCEI2024.1.1.1785Keywords:
2D-QSAR models, Thiazole derivatives, 5-Lipoxygenase, anti-inflammatory drugsAbstract
Abstract - The inhibition of 5-Lipoxygenase (5-LO) has become a rational approach for the development of anti-inflammatory drugs. This study aimed to work on a trending machine learning approach with an open-source data analysis Python script for the discovery of 5-lipoxygenase inhibitors (5-LOX) by building two-dimensional-quantitative structure–activity relationships (2D-QSAR) of a series of 59 Thiazole derivatives acting as inhibitors of 5-LOX. The generated 2D-QSAR model showed a good correlation coefficient of 0.626 and a good prediction coefficient of the test set of 0.621. The predictive ability of the 2D-QSAR models was assessed via external (test set with 12 compounds). The proposed model gave significant statistical quality.
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2024-07-27
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How to Cite
Ariza-Rúa, D., Hurtado Márquez, J., Marbello-Peña, H., Chavarro-Mesa, E., & Carranza-López, L. (2024). 2D-QSAR Study of Thiazole derivatives as 5-Lipoxygenase inhibitors. LACCEI, 1(10). https://doi.org/10.18687/LACCEI2024.1.1.1785