Abstract

Cytotoxicity of compounds based on indole-2-carboxylate: DFT and QSAR study

Author(s): H. Zaki, Y.Boukarai. M. Benlyas, Y. Filali Zegzouti, F. Khalil2 and M. Bouachrine

The compounds basedindole-2-carboxylate and derivatives are known for their interesting biological properties such as antiviral and anticancer activities and they have been prepared and extensively studied. In this work we attempt to establish a quantitative structure-activity relationship for cytotoxicity by studying a series of 22 substitutedindole-2-carboxylate and derivatives. We accordingly propose a quantitative model, and we try to interpret the activity of the compounds relying on the multivariate statistical analyses. PCA was served to describe data ; The MLR has served to select the descriptors used as the input parameters the ANN. This method MRA have served also to predict activities, but when compared with the results given by the ANN, were alized that the predictions fulfilled by this latter were more effective. The DFT-B3LYP method, with the basis set 6-31G (d), is employed to calculate some quantum chemical descriptors of the 22 substituted indole-2-carboxylate using Gaussian 03W program, the topological descriptors were computed with chemoffice program.

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