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

摘要

A topological-mathematical model has been arranged to search for new derivatives of benzaldehyde thiosemi-carbazone and related compounds acting as phenolox-idase inhibitors. By using multilinear regression analysis a function with two descriptors, ~1χ~v,~χ_p~v 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.