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Subject: Bioinformatics × Author: Gahalyan, Dushyant × End date: 2023 × Start date: 2022 × Type: Thesis ×
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    ThesisItemOpen Access
    In-silico identification of phytochemicals as potential agents to inhibit the growth of pests
    (CCSHAU, Hisar, 2023-05) Gahalyan, Dushyant; Panwar, Anil
    Compounds known as phytochemicals have a specific biological effect against pests. Insect molting and metamorphosis are controlled by ecdysteroids and the juvenile hormone. The natural hormone responsible for molting in the majority of insects, 20-hydroxyecdysone (20E), binds to and activates the ecdysone receptor (EcR), a heterodimer made up of two nuclear receptor proteins. EcR is an attractive target for safer and more targeted pesticides since compounds that act on it exclusively harm insects and other arthropods. Farmers mainly rely on quick pest management strategies to defend crops from pest attacks, primarily synthetic insecticides. Overuse and abuse of synthetic pesticides can have harmful effects on people, the environment, and non-target animals, which reduces biodiversity. Some toxic pesticides that could be extremely detrimental to mammals or the environment are aldicarb, malathion, parathion, etc. Many crop pests and human ailments have been successfully controlled by plants that produce bioactive compounds. High-throughput screening technologies have been created to effectively look for novel chemicals that interfere with the insect endocrine system. These methods will support the creation of ecdysone agonists that are particular for insect orders like Lepidoptera, Diptera, or Coleoptera's EcRs. The two receptors that were complexed with ligands were employed in this work to estimate binding affinity and predict binding mode. The potential orientation of a ligand with respect to a protein target can be determined extremely effectively using molecular docking. In this study, 93 phytochemical agents are docked against the main receptor of Heliothis virescens, and Bemisia tabaci. Five-five candidates are selected according to their high binding affinity for each insect, i.e. Helitohis Virescens (1R1K) and Bemisia tabaci (1Z5X). It is observed that for 1Z5X (Uscharin, Meliantriol, Campesterol, Daturaolone, and Epoxyazadiradione, which had binding affinities of -13.61, -13.28, -13.26, -12.29 and -12.24, respectively) were selected and for 1R1K (Campesterol, Azadirone, Uzarigenin, Meliantriol, and Pyrethrin-2 which had binding affinities of -13.12, -11.48, -9.94, -9.84 and -9.37, respectively) were selected. According to molecular dynamics simulation (20ns) investigations of the selected compounds, the top five docked 1R1K and 1Z5X compounds appear to have strong stability, flexibility, and binding affinity for ecdysone receptors.