Application of molecular topology to the prediction of mosquito repellents of a group of terpenoid compounds

作者：Garcia Domenech R^*; Aguilera J; El Moncef A; Pocovi S; Galvez Jorge

来源：Molecular Diversity, 2010, 14(2): 321-329.

DOI：10.1007/s11030-009-9179-z

• Molecular topology
• QSAR
• Mosquito repellents
• Terpenoid
• Multilinear regression
• Virtual screening

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.

• 出版日期2010-5