In silico prediction of mosquito repellents for clothing application. Issue 4 (3rd April 2022)

• Record Type: Journal Article
• Authors: Devillers, J.; Sartor, V.; Doucet, J.P.; Doucet-Panaye, A.; Devillers, H.
• Is Part Of: SAR and QSAR in environmental research. Volume 33:Issue 4(2022)
• Page Start: 239
• Page End: 257
• Publication Date: 2022-04-03
• Subjects: Repellent -- clothing -- artificial neural network -- Aedes aegypti -- SAR; Structure-activity relationships (Biochemistry) -- Periodicals; QSAR (Biochemistry) -- Periodicals; 572.4
• DOI: 10.1080/1062936X.2022.2062871
• Languages: English
• ISSNs: 1062-936X

Abstract

ABSTRACT: Use of protective clothing is a simple and efficient way to reduce the contacts with mosquitoes and consequently the probability of transmission of diseases spread by them. This mechanical barrier can be enhanced by the application of repellents. Unfortunately the number of available repellents is limited. As a result, there is a crucial need to find new active and safer molecules repelling mosquitoes. In this context, a structure-activity relationship (SAR) model was proposed for the design of repellents active on clothing. It was computed from a dataset of 2027 chemicals for which repellent activity on clothing was measured against Aedes aegypti . Molecules were described by means of 20 molecular descriptors encoding physicochemical properties, topological information and structural features. A three-layer perceptron was used as statistical tool. An accuracy of 87% was obtained for both the training and test sets. Most of the wrong predictions can be explained. Avenues for increasing the performances of the model have been proposed.