Pyrimidine Derivatives: QSAR Studies of Larvicidal Activity against Aedes aegypti

Zenaide Monte, Daniela Navarro, Júlio Aguiar, Jessica Nascimento, Marcus Scotti, Luciana Scotti, Renata Barros, Aline Santos, Valéria Pereira, Emerson Falcão, Sebastião Melo
2020 Journal of the Brazilian Chemical Society  
The present study investigated the activity of pyrimidine derivatives against Aedes aegypti. Two compounds, 3c and 3d showed excellent larvicide activity. Additionally, quantitative structure-activity relationship (QSAR) models were built using multiple-linear regression and partial least squares with descriptors generated from Dragon and VolSurf+ software, respectively. The best model is obtained with multiple linear regression (MLR), leading to a robust model. Moreover, the QSAR model is
more » ... QSAR model is validated by means of some internal validation techniques in order to check its reliability, quality and robustness for predicting the larvicidal activity against A. aegypti. The models confirmed that the three-dimensional structure of molecules, steric properties, hydrophobic polar surface area, log partition (logP) and a simple pattern of substituent groups as methyl, methoxy, and succinimide in the pyrimidine derivatives are responsible for the larvicidal activity of the pyrimidine derivatives. Even more, the activity decreases by an electron-withdrawing group in R 1 and increases when it is replaced by an aromatic ring activator group. These findings will aid in further studies of new pyrimidine derivatives active against Aedes aegypti.
doi:10.21577/0103-5053.20200039 fatcat:6yr2ghsbkfcnri2t2omjfosoj4