An in silico approach for estimating the activity of vector control chemicals targeting Aedes aegypti and their aquatic toxicity

Abstract

The mosquito Aedes aegypti is known as the main vector that transmits the viruses cause dengue, yellow fever, chikungunya epidemic arthritis, and Zika. Control of the vector is an important strategy to avoid disease propagation. However, vector control is threatened by the increasing resistance of mosquitoes to insecticides. On the other hand, environmental impacts of the intense use of these insecticides is of great concern. In the present study, the larvicidal activity of plant-derived compounds was subjected to a quantitative structure-activity relationship (QSAR) analysis. A valid QSAR model which fulfill the criteria set by the Organization for Economic Co-operation and Development (OECD) was generated using QSARINS 2.2.2 software. The generated QSAR model was validated both internally and externally. The external predictivity of model was tested with chemicals with no experimental larvicidal data and it has 95.3% structural coverage. The most toxic and the least toxic plant-based larvicides were determined. Piperidine derivatives were found highly effective on Aedes aegypti larvae. Also, the fruit Piper nigrum was highlighted as a plant-based larvicide source. Additionally, in order to propose a safe larvicide the toxicity of larvicides to nontarget organism living in aquatic systems was evaluated by using previously generated acute toxicity and cytotoxicity models towards three representative aquatic species (algae, fish, and planarian) by Institute of Environmental Sciences, Ecotoxicology and Chemometrics Lab group and the most toxic larvicides are detected for these aquatic species.