Application of molecular topology to the prediction of mosquito repellents of a group of terpenoid compounds.
A topological-mathematical model based on multilinear regression analysis has been built to search new terpenoid actives as mosquito repellents. The structural depiction was performed using topological indices, and a four-variable model for the prediction of corrected repellent ratio (r (2) = 0.9672, Q (2) = 0.9435) was selected. The model was checked by cross-validation, internal validation, and randomization test. The results confirm its capability to predict the property analyzed. After carrying out a virtual screening upon such a model, new structures with potential repellent activity against mosquitoes are proposed.
García-Domenech
R
R
Dept. Química Física, Facultad de Farmacia, Universitat de Valencia, Avd. V.A. Estellés, s/n, 46100, Burjassot, Valencia, Spain. ramon.garcia@uv.es
Aguilera
J
J
Moncef
A El
AE
Pocovi
S
S
Gálvez
Jorge
J
D000330:Aedes; D000818:Animals; D007302:Insect Repellents / Q000737:chemistry*; D016014:Linear Models; D008956:Models, Chemical; D008958:Models, Molecular; D021281:Quantitative Structure-Activity Relationship; D015203:Reproducibility of Results; D013729:Terpenes / Q000737:chemistry*
D007302:Insect Repellents; D013729:Terpenes