Chemical Sciences Journal

Ousaa A

Publications

• Research Article
  3D-QSAR Studies of Isatin Derivatives with Anti-Cancer In Vitro: Advanced CoMFA, CoMSIA and Docking Methods
  Author(s): Elidrissi B, Ousaa A, Aouidate A, Zaki H, Ajana MA, Lakhlifi T and Bouachrine MElidrissi B, Ousaa A, Aouidate A, Zaki H, Ajana MA, Lakhlifi T and Bouachrine M
  
  Three-dimensional quantitative structure–activity relationship (3D-QSAR) and docking methods were performed to study 47 tubulin inhibitors, isatin derivatives with anticancer activity against human monocyte-like histiocytic lymphoma human U937 cells. The established 3D-QSAR model from Comparative Molecular Field Analysis (CoMFA), Comparative Molecular Similarity Index Analysis (CoMSIA) approaches show a significant statistical quality and a satisfying predictive ability, with high correlation coefficient value (R2=0.936, R2=0.970) and cross-validation coefficient value (Q2=0.821, Q2=0.884) of CoMFA and CoMSIA, respectively. The predictive ability of the CoMFA (R2 test=0.607) and CoMSIA (R2 test=0.650) model was confirmed by a test set. The CoMFA, CoMSIA contour maps and docking analyses indicate that the substituent R1 should be oxygen which better than azotes to forms a more po.. Read More»
  

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