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Heliyon

Title:		Influence of physicochemical factors on environmental availability and distribution of semiochemicals that affect Varroa destructor and phylogenetically close organisms: classification by VHWOC PCA-clustering
Author(s):		Sanchez Perez LC; Espinosa Montano LG; Del Moral-Ramirez E; Ramirez-Medeles MDC; Gutierrez-Magdaleno G; Perez-Hernandez G;
Address:		"Departamento de Ciencias Naturales, Universidad Autonoma Metropolitana, Unidad Cuajimalpa, Ciudad de Mexico, C.P. 05348, Mexico. Departamento de Medicina y Zootecnia de Abejas, Facultad de Veterinaria y Zootecnia, Conejos y Organismos Acuaticos, Universidad Nacional Autonoma de Mexico, Ciudad de Mexico, C.P. 04510, Mexico. Departamento de Quimica Inorganica y Nuclear, Facultad de Quimica, Universidad Nacional Autonoma de Mexico, Ciudad de Mexico, C.P. 04510, Mexico. Departamento de Sistemas Biologicos, Universidad Autonoma Metropolitana, Unidad Xochimilco, Ciudad de Mexico, C.P. 04960, Mexico. Departamento de Quimica de Biomacromoleculas, Instituto de Quimica, Universidad Nacional Autonoma de Mexico, Ciudad de Mexico, C.P. 04510, Mexico"
Journal Title:		Heliyon
Year:		2019
Volume:		20190810
Issue:		8
Page Number:		e02269 -
DOI:		10.1016/j.heliyon.2019.e02269
ISSN/ISBN:		2405-8440 (Print) 2405-8440 (Electronic) 2405-8440 (Linking)
Abstract:		"Varroa destructor parasites Apis mellifera larvae following the interception of the semiochemicals involved in bee communication; thus, the semiochemical availability and distribution pathways take place within different physicochemical environments. The structure of 172 molecules with semiochemical activity on Varroa destructor was used to compute the representative physicochemical descriptors of the thermodynamic partition among different physicochemical environments: vapor pressure (V), Henry's coefficient (H), water solubility constant (W), octanol-water partition coefficient (O) and organic carbon partition coefficient (C); VHWOC. The principal component analysis (PCA) and hierarchical clustering of VHWOC descriptors allowed us to establish the trend in availability and distribution of the semiochemicals resulting in a 4 classes model of physicochemical environments: Class 1, Soluble/Volatile; Class 2, Soluble; Class 3, Contact; Class 4, Adsorbed/Volatile. Our results suggest that semiochemicals can transit between different thermodynamic equilibrium phases depending on environment conditions. The classification prediction of the model was tested on 6 new molecules obtained from ketonic extracts of L5 Apis mellifera drone larvae; locating them in class 4, which was consistent with their molecular structure. This study can be the starting point for the design of synthetic semiochemicals or for the control of Varroa destructor. In addition, the method can be used in the analysis of other semiochemical groups"
Keywords:		Animal behavior Apis mellifera Applied ecology Biocomputational method Biological pest control Chemical pest control Ecology Entomology Hierarchical clustering Insect ecology Physicochemical descriptors Principal component analysis Semiochemicals Varroa d;
Notes:		"PubMed-not-MEDLINESanchez Perez, Lluvia de Carolina Espinosa Montano, Laura Guadalupe Del Moral-Ramirez, Elizabeth Ramirez-Medeles, Maria Del Carmen Gutierrez-Magdaleno, Gabriel Perez-Hernandez, Gerardo eng England 2019/08/24 Heliyon. 2019 Aug 10; 5(8):e02269. doi: 10.1016/j.heliyon.2019.e02269. eCollection 2019 Aug"