Study of relationship chemical structure antimalarial activity of quinoidal compounds obtained by synthesis

16 compounds were selected which exhibit antimalarial activity. From these molecules, 3D-QSAR CoMFA and COMSIA models were obtained through the SYBYL 8.0 program. For which they were used own programs of the computational chemistry, such as Sybyl X 2.0 and GaussView4.1 among others. We obtained robust models, using the training sets and test 13 and 3 molecules respectively. The results were statistically significant for the models obtained. The CoMSIA model yielded a q(2) of 0.605, an r(2) of 0.852 and an unvalidated r(2) of 0.807. These statistical calculations showed that these models were able to perform predictions of activity for this type of compounds. From the CoMSIA model obtained, it was possible to design 6 new molecular structures that proved to be theoretically much more active than their precursors.