EventsMOL2NET'17, Conference on Molecular, Biomed., Comput. & Network Science and Engineering, 3rd ed.
Event submissions
Published
with-doi10.3390/mol2net-03-04863
This submission belongs to the session 06. NICEXSM-03: North-Ibero-American Congress on Exp. & Simul. Methods, Valencia, Bilbao, Spain-Paraiba, Brasil-Miami, USA, 2017 of the event MOL2NET'17, Conference on Molecular, Biomed., Comput. & Network Science and Engineering, 3rd ed.
Published date
08 Nov, 2017
Citation
Ramón García-Domenech, Maria Angeles Martinez Rodriguez, Raimundo Segui Lopez-Peñalver, Gemma Alcacer Tomas, Jorge Galvez, Maria Galvez-Llompart, Application of molecular topology to the prediction and optimization of mosquito repellent activity of N-acyl-piperidine derivatives , in Proceedings of MOL2NET'17, Conference on Molecular, Biomed., Comput. & Network Science and Engineering, 3rd ed., 15 January–15 December 2017, MDPI: Basel, Switzerland, doi: 10.3390/mol2net-03-04863
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Application of molecular topology to the prediction and optimization of mosquito repellent activity of N-acyl-piperidine derivatives

Ramón García-Domenech 1
Maria Angeles Martinez Rodriguez 2
Raimundo Segui Lopez-Peñalver 2
Gemma Alcacer Tomas 2
Jorge Galvez 3
Maria Galvez-Llompart 4
1. Catedratico Quimica Fisica Universitat de Valencia, Spain, Spain
2. Estudiante Postgrado
3. Catedratico Quimica Fisica Universitat de Valencia, Spain
4. Investigador doctor
Abstract

 A topological-mathematical model has been developed based on Multilinear Regression Analysis in order to search new active molecules with mosquito repellent activity. The molecular characterization was performed using topo­logical indexes and a 5-variable model was chosen for prediction of protection times (R2 = 0.8457 and Q2 = 0.7486). The model was validated by an internal leave-one-out type cross-validation and a randomization test. The results confirmed the predictive power for the property under study. Finally, after carrying out a virtual screening, new compounds have been proposed with expected higher potency as mosquito repellents.

Keywords
QSAR Analysis
Mosquito repellent activity
Multilinear regression analysis
Molecular topology
Aedes aegypti.
Poster
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mol2net-03-MOL2NET-2017-Repellents.pdf
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