In-silico identification of phytochemicals as potential agents to inhibit the ecdysone receptor of Bemisia tabaci: A silver leaf white fly

Nowadays, in agriculture, farmers face many problems from the insects/pests, mainly from whiteflies ( Bemisia tabaci ) and their controlling agents, i.e. Aldicarb, Malathion, Parathion and other synthetic insecticides/pesticides. These insecticides have many side effects on humans (disturb ion channels, signalling pathways, gene expression, etc.) and also on the environment (affect birds, aquatic organisms, soil, etc.). In that case, the use of plant based insecticides/bio pesticides becomes very important to reduce the use of synthetic insecticides and to protect the environment and humans from harmful side effects caused by synthetic insecticides. In this study, we chose 93 phytochemicals from different plants known to have insecticidal activity. These phytochemicals docked with the ecdysone receptor (molting and metamorphosis controlling hormone) of Bemisia tabaci (BtECR, PDB ID: 1Z5X) with the help of Autodock 5.4 software. The top 5 compounds (Uscharin, Meliantriol, Campesterol, Daturaolone and Epoxyazadiradione), were selected on the basis of their binding affinity (-13.61, -13.28, -13.26, -12.29, and -12.24) respectively. These phytochemicals showed inhibitory action against the ecdysone receptor of Bemisia tabaci. The findings were further supported by Running Molecular Dynamic simulations over a time of 20 ns each.