There is a compelling need for new drugs and efficient treatments against mosquito-borne diseases. Environmentally safe, but effective insecticides that address the problems of resistance are required. Computational Design of Chemicals for the Control of Mosquitoes and Their Diseases explains how the search for new substances effective against mosquitoes and their diseases has benefited from the use of in silico techniques. QSAR modeling is suited to identify the key structural features and/or physicochemical properties explaining an activity and to propose candidate molecules for further evaluation by laboratory tests. Homology modeling is useful to approximate the 3D structure of proteins of interest. Pharmacophore modeling is a powerful means to capture the chemical features responsible for an activity and to identify new potentially active compounds via the virtual screening of databases. Fugacity modeling and a wealth of other modeling paradigms are useful for risk assessment in vector borne disease control.
Contents. Series Introduction. Acknowledgments. Contributors. Chapter 1 Repurposing Insecticides and Drugs for the Control of Mosquitoes and their Diseases. Chapter 2 Insect Olfactory System as the Target for Computer-Aided Design of Mosquito Repellents. Chapter 3 OBP-Structure-Aided Repellent Discovery: An Emerging Tool towards the Prevention of Mosquito-Borne Diseases. Chapter 4 Molecular Topology as a Powerful Tool for Searching new Repellents and Novel Drugs against Diseases Transmitted by Mosquitoes. Chapter 5 Pharmacophore modeling applied to mosquito borne diseases. Chapter 6 Comparative MIA-QSAR Proteochemometric Analysis of NS3 Protease Substrates in Dengue Virus. Chapter 7 Mosquito-Active Cry d -Endotoxins from Bacillus thuringiensis subsp. israelensis: Structural Insights into the Toxin-Induced Pore Architecture. Chapter 8 Structural Scaffolding for New Mosquito Larvicides. 9 SAR and QSAR Modeling of Structurally Diverse Juvenoids Active on Mosquito Larvae. Chapter 10 SAR predictions of benzoylphenylurea chitin synthesis inhibitors active on larvae of Aedes aegypti. Chapter 11 Predicting the toxicity of piperidines against female adults of Aedes aegypti. Chapter 12 Molecular modeling studies of the inhibition by natural compounds of a mosquito detoxification system, implication in mosquito vector control. Chapter 13 Critical review of models for exposure assessment of residents and bystanders to adulticides used in mosquito control. Chapter 14 Occupational exposure scenarios and modeling in vector control. Chapter 15 Use of insecticides indoor for the control of mosquitoes: Exposure scenarios and modeling. Index