Identification of Potential Inhibitors from Pyriproxyfen with Insecticidal Activity by Virtual Screening Ramos, Ryan da Silva Costa, Josivan da Silva Campos Silva, Rai Vilhena, Glauber da Costa Lobato Rodrigues, Alex Bruno Menezes Rabelo, Érica de Nonato Picanço Souto, Raimundo Taft, Carlton Anthony Paula da Silva, Carlos Henrique Tomich de Campos Rosa, Joaquín María Rodrigues dos Santos, Cleydson Breno Macêdo, Williams Jorge da Cruz Acetylcholinesterase Juvenile hormone PASS Molecular docking Aedes aegypti is the main vector of dengue fever transmission, yellow fever, Zika, and chikungunya in tropical and subtropical regions and it is considered to cause health risks to millions of people in the world. In this study, we search to obtain new molecules with insecticidal potential against Ae. aegypti via virtual screening. Pyriproxyfen was chosen as a template compound to search molecules in the database Zinc_Natural_Stock (ZNSt) with structural similarity using ROCS (rapid overlay of chemical structures) and EON (electrostatic similarity) software, and in the final search, the top 100 were selected. Subsequently, in silico pharmacokinetic and toxicological properties were determined resulting in a total of 14 molecules, and these were submitted to the PASS online server for the prediction of biological insecticide and acetylcholinesterase activities, and only two selected molecules followed for the molecular docking study to evaluate the binding free energy and interaction mode. After these procedures were performed, toxicity risk assessment such as LD50 values in mg/kg and toxicity class using the PROTOX online server, were undertaken. Molecule ZINC00001624 presented potential for inhibition for the acetylcholinesterase enzyme (insect and human) with a binding affinity value of -10.5 and -10.3 kcal/mol, respectively. The interaction with the juvenile hormone was -11.4 kcal/mol for the molecule ZINC00001021. Molecules ZINC00001021 and ZINC00001624 had excellent predictions in all the steps of the study and may be indicated as the most promising molecules resulting from the virtual screening of new insecticidal agents. 2019-03-04T13:15:17Z 2019-03-04T13:15:17Z 2019-01-25 journal article Ramos, Ryan da Silva [ et al.]. Identification of Potential Inhibitors from Pyriproxyfen with Insecticidal Activity by Virtual Screening. Pharmaceuticals 2019, 12, 20. [doi:10.3390/ph12010020] 1424-8247 http://hdl.handle.net/10481/54884 10.3390/ph12010020 eng http://creativecommons.org/licenses/by/3.0/es/ open access Atribución 3.0 España MDPI