Computational Design of Chemicals for the Control of Mosquitoes and Their Diseases  book cover
1st Edition

Computational Design of Chemicals for the Control of Mosquitoes and Their Diseases

Edited By

James Devillers

ISBN 9781498741804
Published January 4, 2018 by CRC Press
482 Pages 15 Color & 315 B/W Illustrations

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Book Description

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.

Table of Contents


Series Introduction



Chapter 1 Repurposing Insecticides and Drugs for the Control of Mosquitoes and their Diseases
James Devillers

Chapter 2 Insect Olfactory System as the Target for Computer-Aided Design of Mosquito Repellents
Polina V. Oliferenko, Alexander A. Oliferenko, Gennady Poda, Girinath G. Pillai, Ulrich R. Bernier, Natasha M. Agramonte, and Kenneth J. Linthicum

Chapter 3 OBP-Structure-Aided Repellent Discovery: An Emerging Tool towards the Prevention of Mosquito-Borne Diseases
Spyros E. Zographos, Elias Eliopoulos, Trias Thireou, and Katerina E. Tsitsanou

Chapter 4 Molecular Topology as a Powerful Tool for Searching new Repellents and Novel Drugs against Diseases Transmitted by Mosquitoes
Ramón García-Domenech, Riccardo Zanni, María Galvez-Llompart, and Jorge Galvez

Chapter 5 Pharmacophore modeling applied to mosquito borne diseases
Apurba K. Bhattacharjee

Chapter 6 Comparative MIA-QSAR Proteochemometric Analysis of NS3 Protease Substrates in Dengue Virus
Mariene H. Duarte, Stephen J. Barigye, and Matheus P. Freitas

Chapter 7 Mosquito-Active Cry d -Endotoxins from Bacillus thuringiensis subsp. israelensis: Structural Insights into the Toxin-Induced Pore Architecture
Chalermpol Kanchanawarin and Chanan Angsuthanasombat

Chapter 8 Structural Scaffolding for New Mosquito Larvicides
Kunal Roy and Rahul B. Aher

Chapter 9 SAR and QSAR Modeling of Structurally Diverse Juvenoids Active on Mosquito Larvae
James Devillers, Annick Doucet-Panaye, and Jean-Pierre Doucet

Chapter 10 SAR predictions of benzoylphenylurea chitin synthesis inhibitors active on larvae of Aedes aegypti
James Devillers, Annick Doucet-Panaye, Jean-Pierre Doucet, Armand Lattes, Hubert Matondo, Christophe Lagneau, Sébastien Estaran, Marie-Michelle Clémente, and André Yébakima

Chapter 11 Predicting the toxicity of piperidines against female adults of Aedes aegypti
James Devillers, Annick Doucet-Panaye, Jean-Pierre Doucet, Christophe Lagneau, Sébastien Estaran, and André Yébakima

Chapter 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 Pouyfung

Chapter 13 Critical review of models for exposure assessment of residents and bystanders to adulticides used in mosquito control
James Devillers

Chapter 14 Occupational exposure scenarios and modeling in vector control
James Devillers

Chapter 15 Use of insecticides indoor for the control of mosquitoes: Exposure scenarios and modeling
James Devillers


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PhD in ecotoxicology (1987, University Lyon I, France). Head of CTIS. Publications: 245 peer-reviewed papers and book chapters. 15 authored/edited books. Founding editor (1993) and editor-in-chief (1993 to present) of the journal SAR and QSAR in Environmental Research (Gordon & Breach Science Publishers and now Taylor & Francis). Co-Editor of the journal Toxicology Methods (Taylor & Francis, 1997 to 2002). Member of the editorial board of: Journal of Biological Systems (World Scientific, 1995 to 1997). Toxicology Mechanisms and Methods (Taylor & Francis, 2002 to 2009). Current Bioactive Compounds (Bentham Science Publishers, 2007 to 2014). Ecological Modelling (Elsevier, 1996 to present). Xenobiotica (Informa Healthcare, 1995 to present). Toxics (MDPI AG, 2013 to present). Organization or co-organization of 14 international meetings.