A non-conformational QSAR study for plant-derived larvicides against zika Aedes aegypti L. vector

LAURA M. SAAVEDRA; GUSTAVO P. ROMANELLI; PABLO R. DUCHOWICZ

ENVIRONMENTAL SCIENCE AND POLLUTION RESEARCH

SPRINGER HEIDELBERG

Lugar: HEIDELBERG; Año: 2020

0944-1344

A set of 263 plant-derived compounds with larvicidal activity against Aedes aegypti L.(Diptera: Culicidae) vector is collected from the literature and studied by means of a non-conformational quantitative structure-activity relationship (QSAR) approach. The balanced subsets method (BSM) is employed to split the dataset into training, validation and test sets. From 26,775 freely available descriptors, the most relevant structural features affecting the bioactivity are taken. All molecular descriptors and fingerprints are calculated through four different freeware, such as PaDEL, Mold2, EPI Suite and QuBiLs-MAS. The replacement method (RM) variable subset selection technique provided the best linear regression models. A successful QSAR model involving seven conformation-independent descriptors is established, fulfilling each internal (loo, l30%o, VIF and Y-randomization) and external (test set with 65 compounds) validation criterion evaluated. The present model is the first one based on a large molecular set and constitutes a useful computational tool to guide the synthesis or identify new active molecules inspired by natural products.