In –silico Study of 3-(2-amino-6-phenylpyrimidin-4-yl)-N-cyclopropyl-1-methyl-1H-indole-2-carboxamide derivatives as antifungal agents: CoMFA, CoMSIA analyses and ADMET Properties

Hanane Zaki, Assia Belhassan, Adnane Aouidate, Abdelali Taourati, Tahar Lakhlifi, Mohamed Benlyas, Mohammed Bouachrine


Heterocyclic molecules manelly indoles derivatives have displayed a large diversity of biological activity profiles and many studies have focused mainly their therapeutic effect. It is noticed that the biological activity solidly depends on the kind and the location of the substituents in their molecules. The Multidimensional quantitative structure-activity/property relationship (Multidimensional-QSAR/QSPR) method is used on this study, to study a series of 22 indole-pyrimidine. We have developed three-dimensional quantitative structure antifungal activity relationships   for this series, using Comparative Molecular Field Analysis (CoMFA) and Comparative Molecular Similarity Index Analysis (CoMSIA) methods. 

The results show a significant statistical quality and a satisfying predictive ability, with high correlation coefficient value (R2 = 0.922 and R2=0.876 for CoMFA and CoMSIA respectively). To validate the predictive power of the resulting models, external validation multiple correlation coefficient was calculated and we have noted a favorable estimation of stability for the two methods (Q2 = 0.502 and Q2=0.530 for CoMFA and CoMSIA methods, respectively).

Basing on 3D-QSAR results new molecules candidates were designed and the ADMET proprieties were predicted to select the potential hits.


3-(2-amino-6-phenylpyrimidin-4-yl)-N-cyclopropyl-1-methyl-1H-indole-2-carboxamide; Antifungal activity; Candida albicans; Three-dimensionalQuantitative structure activity relationship; Comparative Molecular Field Analysis

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