Zaki, H. and Boukarai, Y. and Benlyas, M. and Zegzouti, Y.F. and Khalil, F. and Bouachrine, M. (2016) Cytotoxicity of compounds based on indole-2-carboxylate: DFT and QSAR study. Der Pharma Chemica, 8 (17). pp. 200-212.

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Abstract

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.

Item Type: Article
Uncontrolled Keywords: 2 indolecarboxylic acid, Article; artificial neural network; density functional theory; drug cytotoxicity; drug structure; multiple linear regression analysis; principal component analysis; quantitative structure activity relation
Subjects: Chemistry
Divisions: SCIENTIFIC PRODUCTION > Chemistry
Depositing User: Administrateur Eprints Administrateur Eprints
Last Modified: 31 Jan 2020 15:45
URI: http://eprints.umi.ac.ma/id/eprint/1892

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