Abstract
Whitefly (Bemisia tabaci Gennadius) is a hemipteran phyto polyphagous sucking insect pest which is an important pest of cotton that causes economic losses to the crop by reducing its yield and quality. Ecdysteroids such as 20-hydroxy ecdysone (20-E), play a significant role in larval moulting, development, and reproduction in pterygota insects. Receptor of 20-E, that is Ecdysone Receptor (BtEcR) of Bemisia tabaci has been targeted to prevent fundamental developmental processes. To identify potent inhibitors of BtEcr, 98,072 natural compounds were retrieved from ZINC database. A structure-based virtual screening of these compounds was performed for evaluating their binding affinity to BtEcR, and top two compounds (ZINC08952607 and ZINC04264850) selected based on lowest binding energy. Molecular dynamics simulation (MDS) study was performed for analyzing the dynamics and stability of BtEcR and top-scoring ligand-BtEcR complexes at 50 ns. Besides, g_mmpbsa tool was also used to calculate and analyse the binding free energy of BtEcR-ligand complexes. Compounds ZINC08952607 and ZINC04264850 had shown a binding free energy of −170.156 kJ mol-1 and −200.349 kJ mol-1 in complex with BtEcR respectively. Thus, these compounds can be utilized as lead for the development of environmentally safe insecticides against the whitefly.
Highlights
Cotton (Gossypium spp.), popularly known as ’White Gold’, is one of the world’s most valuable commercial fiber and oil crops
GROMACS 2018.1 was used for molecular dynamics analysis and stability of B. tabaci ecdysone receptor (BtEcR) and topscoring ligand-BtEcR complexes
Autodock tools was used for analysis and visualization of BtEcR structure
Summary
Cotton (Gossypium spp.), popularly known as ’White Gold’, is one of the world’s most valuable commercial fiber and oil crops. Identification of natural lead compounds for insecticide development against Bemisia tabaci insect-pests of cotton include bollworms, foliage feeders, and sucking pests, which cause serious damage to different parts of the plant through the cropping season. The whitefly (Bemisia tabaci Gennadius) is a polyphagous insect that feeds on more than 500 plant species including field crops, vegetables, fruits, oil seed crops, ornamental plants, etc. It is a highly destructive pest for crops, and acts as a vector for several viral pathogens in cultivated plants [1,2,3].
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