Computer-assisted discovery of compounds with insecticidal activity against Musca domestica and Mythimna separata.

Autor: Soares Rodrigues GC; Laboratory of Cheminformatics. Postgraduate Program in Natural and Synthetic Bioactive Products (PgPNSB), Health Sciences Center, Federal University of Paraíba, Castelo Branco 58051900, João Pessoa, PB, Brazil., Maia MDS; Laboratory of Cheminformatics. Postgraduate Program in Natural and Synthetic Bioactive Products (PgPNSB), Health Sciences Center, Federal University of Paraíba, Castelo Branco 58051900, João Pessoa, PB, Brazil., Silva Cavalcanti AB; Laboratory of Cheminformatics. Postgraduate Program in Natural and Synthetic Bioactive Products (PgPNSB), Health Sciences Center, Federal University of Paraíba, Castelo Branco 58051900, João Pessoa, PB, Brazil., Costa Barros RP; Laboratory of Cheminformatics. Postgraduate Program in Natural and Synthetic Bioactive Products (PgPNSB), Health Sciences Center, Federal University of Paraíba, Castelo Branco 58051900, João Pessoa, PB, Brazil., Scotti L; Laboratory of Cheminformatics. Postgraduate Program in Natural and Synthetic Bioactive Products (PgPNSB), Health Sciences Center, Federal University of Paraíba, Castelo Branco 58051900, João Pessoa, PB, Brazil., Cespedes-Acuña CL; Plant biochemistry and phytochemical ecotoxicology lab. Departamento de Ciencias Basicas, Facultad de Ciencias, Universidad del Bio Bio, Chillan, Chile., Muratov EN; Laboratory of Cheminformatics. Postgraduate Program in Natural and Synthetic Bioactive Products (PgPNSB), Health Sciences Center, Federal University of Paraíba, Castelo Branco 58051900, João Pessoa, PB, Brazil; Laboratory for Molecular Modeling, Division of Chemical Biology and Medicinal Chemistry, UNC Eshelman School of Pharmacy, University of North Carolina, Chapel Hill, NC, 27599, USA., Scotti MT; Laboratory of Cheminformatics. Postgraduate Program in Natural and Synthetic Bioactive Products (PgPNSB), Health Sciences Center, Federal University of Paraíba, Castelo Branco 58051900, João Pessoa, PB, Brazil. Electronic address: mtscotti@ccae.ufpb.br.
Jazyk: angličtina
Zdroj: Food and chemical toxicology : an international journal published for the British Industrial Biological Research Association [Food Chem Toxicol] 2021 Jan; Vol. 147, pp. 111899. Date of Electronic Publication: 2020 Dec 03.
DOI: 10.1016/j.fct.2020.111899
Abstrakt: Pesticides are used to control and combat insects and pests in the agricultural sector, households, and public health programs. The frequent and disorderly use of these pesticides may lead to variety of undesired effects. Therefore, natural products have many advantages over to synthetic compounds to be used as insecticides. The goal of this study was to find natural products with insecticidal potential against Musca domestica and Mythimna separata. To achieve this goal, we developed predictive QSAR models using MuDRA, PLS, and RF approaches and performed virtual screening of 117 natural products. As a result of QSAR modeling, we formulated the recommendations regarding physico-chemical characteristics for promising compounds active against Musca domestica and Mythimna separata. Homology models were successfully built for both species and molecular docking of QSAR hits vs known insecticides allowed us to prioritize twenty-two compounds against Musca domestica and six against Mythimna separata. Our results suggest that pimarane diterpenes, abietanes diterpenes, dimeric diterpenes and scopadulane diterpenes obtained from aerial parts of species of the genus Calceolaria (Calceolariaceae: Scrophulariaceae) can be considered as potential insecticidal.
(Copyright © 2020 Elsevier Ltd. All rights reserved.)
Databáze: MEDLINE
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