QSAR Analysis of Tipifarnib Analogues for Anti-Chagas Disease - Abstract
The cancer drug trial candidate Tipifarnib and its derivatives were subjected to a thorough QSAR analysis in the current study for the undertreated disease anti-Chagas. The study was effective in identifying the crucial structural elements that regulate the anti-Chagas profile of tipifarnib derivatives as a potential treatment. The genetic algorithm-multilinear regression (GA-MLR) method was used to create many models employing multiple splits in order to determine the greatest number and set of significant molecular descriptors. The created QSAR models have R2 > 0.85, Q2 > 0.82, and R2ext > 0.90, making them tri-parametric and statistically robust. The models are both internally and externally predictively strong. The models show a correlation between nitrogen’s interaction with lipophilic atoms and the anti-Chagas activity of tipifarnib analogues.