1. Computer-assisted discovery of compounds with insecticidal activity against Musca domestica and Mythimna separata.
- Author
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Soares Rodrigues GC, Maia MDS, Silva Cavalcanti AB, Costa Barros RP, Scotti L, Cespedes-Acuña CL, Muratov EN, and Scotti MT
- Subjects
- Animals, Drug Design, Houseflies drug effects, Models, Biological, Molecular Structure, Quantitative Structure-Activity Relationship, Scrophulariaceae chemistry, Sensitivity and Specificity, Diptera drug effects, Diterpenes chemistry, Diterpenes pharmacology, Insecticides pharmacology
- Abstract
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.)
- Published
- 2021
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