2D-QSAR study for a series of compounds including the basic molecule [1,2,4] Triazolo [1,5-a] pyrimidine, having anticancer activity
Oumayma Abdessadak, Yassine Koubi, Tahar Lakhlifi, Mohammed Aziz Ajana, Mohammed Bouachrıne · Journal of Analytical Science & Technology · 2021
2D-QSAR was carried out on a series of 31 molecules whose basic molecule is (1,2,4) triazolo (1,5-a) pyrimidines in this work we are looking for a relationship between the structure of molecules and their biological anticancer activities with a single mechanism (inhibition of tubulin). We carried out the analysis in principal component (PCA) to eliminate the redundancy between the calculated descriptors and, the multiple linear regression using computer software. Good results were found such that: R2=0.78, R2adjusted=0.73, MCE=0.051, R= 0.6 and R2test=0.76, or these values prove that the model obtained is reliable, After the use of cross-validation (LOO) a coefficient Q2=0.7 was obtained. The coefficient value is closer to 1 express that the model is predictive, also the validation Y Randomization was carried out to predict the model well.