Application of molecular topology to the prediction of the phenoloxidase inhibition by a group of benzaldehyde thiosemicarbazone and their derivatives

Ramón García-Domenech; María L. Calvo-Chamorro; Angélica Y. Cuervo-Arias; Leysa J. Gómez-Sucerquia; Verónica Ortega-Chávez; Eva Pérez-Torrado; Jorge Gálvez

Vol. 65 No. 538 (2008), Articles

Vol. 65 No. 538 (2008)

Application of molecular topology to the prediction of the phenoloxidase inhibition by a group of benzaldehyde thiosemicarbazone and their derivatives

Articles

Ramón García-Domenech⁺⁻
María L. Calvo-Chamorro⁺⁻
Angélica Y. Cuervo-Arias⁺⁻
Leysa J. Gómez-Sucerquia⁺⁻
Verónica Ortega-Chávez⁺⁻
Eva Pérez-Torrado⁺⁻
Jorge Gálvez⁺⁻

Ramón García-Domenech

Dept. Química Física Facultad de Farmacia Universitat de Valencia Avd. V.A. Estellés, s/n 46100-Burjassot, Valencia

María L. Calvo-Chamorro

Dept. Química Física Facultad de Farmacia Universitat de Valencia Avd. V.A. Estellés, s/n 46100-Burjassot, Valencia

Angélica Y. Cuervo-Arias

Dept. Química Física Facultad de Farmacia Universitat de Valencia Avd. V.A. Estellés, s/n 46100-Burjassot, Valencia

Leysa J. Gómez-Sucerquia

Dept. Química Física Facultad de Farmacia Universitat de Valencia Avd. V.A. Estellés, s/n 46100-Burjassot, Valencia

Verónica Ortega-Chávez

Dept. Química Física Facultad de Farmacia Universitat de Valencia Avd. V.A. Estellés, s/n 46100-Burjassot, Valencia

Eva Pérez-Torrado

Dept. Química Física Facultad de Farmacia Universitat de Valencia Avd. V.A. Estellés, s/n 46100-Burjassot, Valencia

Jorge Gálvez

Dept. Química Física Facultad de Farmacia Universitat de Valencia Avd. V.A. Estellés, s/n 46100-Burjassot, Valencia

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García-Domenech, Ramón et al. “Application of molecular topology to the prediction of the phenoloxidase inhibition by a group of benzaldehyde thiosemicarbazone and their derivatives”. Afinidad. Journal of Chemical Engineering Theoretical and Applied Chemistry, 2008, vol.VOL 65, no. 538, https://raco.cat/index.php/afinidad/article/view/282443.

Abstract

A topological-mathematical model has been arranged to search for new derivatives of benzaldehyde thiosemicarbazone and related compounds acting as phenoloxidase inhibitors. By using multilinear regression analysis a function with two descriptors, 1χv, 4χp
v and r2 = 0,940 was capable to predict adequately the IC50 for each compound.
After carrying out a virtual screening based upon such a model, new structures potentially active against the enzyme are proposed.

Keywords

Molecular topology
phenoloxidase inhibidors
multilinear regression analysis.

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Application of molecular topology to the prediction of the phenoloxidase inhibition by a group of benzaldehyde thiosemicarbazone and their derivatives

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