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

作者：Garcia Domenech Ramon^*; Calvo Chamorro Maria L; Cuervo Arias Angelica Y; Gomez Sucerquia Leysa J; Ortega Chavez Veronica; Perez Torrado Eva; Galvez Jorge

来源：Afinidad, 2008, 65(538): 430-436.

• Molecular topology
• Phenoloxidase inhibitors
• Multilinear regression analysis

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, (1)chi(v), (4)chi(v)(p) and r(2) = 0,940 was capable to predict adequately the IC(50) for each compound. After carrying out a virtual screening based upon such a model, new structures potentially active against the enzyme are proposed.

• 出版日期2008-12