Antiproliferative Activity: Discovery of new Benzoxanthenes derivatives by Using Various Statistical Methods 2D/3D-QSAR and Molecular Docking
Halima Hajji · RHAZES: Green and Applied Chemistry · 2021
In recent years, the interest in antiproliferative, in relation to their therapeutic and pharmacological properties, has increased considerably. In the present study, the antiproliferative activity of a series of 28 derivatives of N-Substituted Dibenzo [a, j] xanthene-3,11-dicarboxamide was subjected to the quantitative structure-activity study (2D / 3D-QSAR): the method of principal component analysis (PCA), the method of multiple linear regression (MLR) and the multiple nonlinear regression (MNLR), The stability, the explanatory power and the predictive power of the obtained model were evaluated by internal validation and external and their Applicability Domainhas been verified by the “leverage” approach. the statistical quality of the RLM (R2 = 0.88; Rtest = 0.86) and RNLM (R2 = 0.897; Rtest = 0.908) models were found to be effective in predicting antiproliferative activity. As well as this research was carried out by means of 3D-QSAR methods: CoMFA (Q2 = 0.612; R2 = 0.857) and CoMSIA (Q2 = 0.564; R2 = 0.74) the results indicate that the models are statically significant and present good stability. in addition we detected the quality of protein studied by the ERRAT and PROSAWEB programs to carry out molecular docking on the most active and least active molecule, which confirmed 3D-QASAR results.