Computational Design of Chemicals for the Control of Mosquitoes and Their Diseases (QSAR in Environmental and Health Sciences)

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. Content: ContentsSeries IntroductionAcknowledgmentsContributorsChapter 1 Repurposing Insecticides and Drugs for the Control of Mosquitoes and their DiseasesJames DevillersChapter 2 Insect Olfactory System as the Target for Computer-Aided Design of Mosquito RepellentsPolina V. Oliferenko, Alexander A. Oliferenko, Gennady Poda, Girinath G. Pillai, Ulrich R. Bernier, Natasha M. Agramonte, and Kenneth J. LinthicumChapter 3 OBP-Structure-Aided Repellent Discovery: An Emerging Tool towards the Prevention of Mosquito-Borne DiseasesSpyros E. Zographos, Elias Eliopoulos, Trias Thireou, and Katerina E. TsitsanouChapter 4 Molecular Topology as a Powerful Tool for Searching new Repellents and Novel Drugs against Diseases Transmitted by MosquitoesRamon Garcia-Domenech, Riccardo Zanni, Maria Galvez-Llompart, and Jorge GalvezChapter 5 Pharmacophore modeling applied to mosquito borne diseasesApurba K. BhattacharjeeChapter 6 Comparative MIA-QSAR Proteochemometric Analysis of NS3 Protease Substrates in Dengue VirusMariene H. Duarte, Stephen J. Barigye, and Matheus P. FreitasChapter 7 Mosquito-Active Cry d -Endotoxins from Bacillus thuringiensis subsp. israelensis: Structural Insights into the Toxin-Induced Pore Architecture Chalermpol Kanchanawarin and Chanan AngsuthanasombatChapter 8 Structural Scaffolding for New Mosquito LarvicidesKunal Roy and Rahul B. AherChapter 9 SAR and QSAR Modeling of Structurally Diverse Juvenoids Active on Mosquito LarvaeJames Devillers, Annick Doucet-Panaye, and Jean-Pierre DoucetChapter 10 SAR predictions of benzoylphenylurea chitin synthesis inhibitors active on larvae of Aedes aegyptiJames Devillers, Annick Doucet-Panaye, Jean-Pierre Doucet, Armand Lattes, Hubert Matondo, Christophe Lagneau, Sebastien Estaran, Marie-Michelle Clemente, and Andre YebakimaChapter 11 Predicting the toxicity of piperidines against female adults of Aedes aegyptiJames Devillers, Annick Doucet-Panaye, Jean-Pierre Doucet, Christophe Lagneau, Sebastien Estaran, and Andre YebakimaChapter 12 Molecular modeling studies of the inhibition by natural compounds of a mosquito detoxification system, implication in mosquito vector control Pornpimol Rongnoparut, Aruna Prasopthum, and Phisit PouyfungChapter 13 Critical review of models for exposure assessment of residents and bystanders to adulticides used in mosquito controlJames DevillersChapter 14 Occupational exposure scenarios and modeling in vector controlJames DevillersChapter 15 Use of insecticides indoor for the control of mosquitoes: Exposure scenarios and modelingJames DevillersIndex "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."--Provided by publisher