QSAR modelling of larvicidal phytocompounds against Aedes aegypti using index of ideality of correlation.

QSAR modelling of larvicidal phytocompounds against Aedes aegypti using index of ideality of correlation. SAR QSAR Environ Res. 2020 Oct;31(10):717-739 Authors: Javidfar M, Ahmadi S Abstract Aedes aegypti is the primary vector of several infectious viruses that cause yellow, dengue, chikungunya, and Zika fevers. Recently, plant-derived products have been tested as safe and eco-friendly larvicides against Ae. aegypti. The present study aimed to improve QSAR models for 62 larvicidal phytocompounds against Ae. aegypti via the Monte Carlo method based on the index of the ideality of correlation (IIC) criterion. The representation of structures was done with SMILES. Three splits were prepared randomly and three QSAR models were constructed using IIC target function. The molecular descriptors were selected from SMILES descriptors and the hydrogen-filled molecular graphs. The predictability of three models was evaluated on the validation sets, the r 2 of which was 0.9770, 0.8660, and 0.8565 for models 1 to 3, respectively. The statistical results of three randomized splits indicated that robust, simple, predictive, and reliable models were obtained for different sets. From the modelling results, important descriptors were identified to enhance and reduce the larvicidal activity of compounds. Based on the identified important descriptors, some new structures of larvicidal compounds were proposed. The larvicidal activity of novel molecules de...
Source: SAR and QSAR in Environmental Research - Category: Environmental Health Authors: Tags: SAR QSAR Environ Res Source Type: research