Association Research Between Mosquito Repellents And Attractants

Repellent has been widely used in the prevention of mosquito,it plays a very important role in the spread of mosquito-borne diseases,but the research of repellent mechanism is still unclear explanation.This article studied Quantitative Structure-Activity Relationship(QSAR)between 43 molecular structures of amide mosquito repellent and its activities,bimolecular association between was 43 amide mosquito repellents and attractant(lactic acid,ammonia,carbon dioxide,1-octene-3-ol)with relationship of its activities,trimolecular association between 43amide and 22 terpenoid mosquito repellents combined with two attractant(lactic acid and ammonia,carbon dioxide and 1-octene-3-ol)respectively and relationship of its activities by means of quantum chemistry calculation.This study is helpful for seeking novel mosquito repellents and revealing the mechanism of mosquito repellents.Gaussian View 4.1 and Gaussian 03W softwares were used to build and optimize the structures of repellent monomers and trimolecular complexes and trimolecular complexes in the calculative level of RHF/6-31G.After Ampac 8.16 transformed output file formats,it would be imported into the Codessa 2.7.10 software and use Heuristic Methods(HM)to stepwise screen physicochemical property parameters of the compounds and apply regression analysis to establish a series of QSAR models,the best model adopted 3-fold internal validation to validate it in Codessa 2.7.10software.This research illustrates a preliminary theoretical basis for the repellent mechanism by the best QSAR model.The principal results are as follows:1,QSAR study of mosquito repellent:the best four-parameter model R~2 was0.8969,test results indicated that the best model had favorable stability and good predictive ability.Molecular dipole moments,intermolecular interactions and molecular partial charge showed mosquito repellents'molecule spatial configuration and molecule functional groups and the activation energy,which were major factors impacted minimum effective concentration of 43 compounds to A.aegypti.2,Bimolecular association study of mosquito repellent and attractant:Moderate weak strength hydrogen bonds are observed between repellents and four kinds of attractant.Four best models had R~2 value of 0.8956,0.8969,0.8987 and 0.9032,respectively.The minimum net atomic charges of hydrogen atoms and?polarization in the repellent molecule,the minimum valence and moment inertia of carbon atoms in aggregates has great significance of repellency.3,Trimolecular association study of mosquito repellent and attractant:Amide and terpene mosquito repellents with types of attractant can form association in the form of moderate weak strength hydrogen bond.Four best model R~2 were above 0.9,the average information amount in repellent molecules and the maximum valence state energy of carbon atoms in bimolecular aggregates and the repulsion and exchange energy of OH bond between electrons in trimolecular aggregates illustrates size of repellent molecules,reaction energy of carbon atoms and OH bond interactions between repellent and attractant in aggregates has significant impact on repellency activity.It further indicated bimolecular association consisted in repellent and attractant when the model appeared bimolecular descriptor.