Structure-based virtual high-throughput screening for ligands of ecdysone receptor
| dc.contributor.advisor | Sudhir Kumar | |
| dc.contributor.author | Gagan Rani | |
| dc.date.accessioned | 2022-11-17T10:35:25Z | |
| dc.date.available | 2022-11-17T10:35:25Z | |
| dc.date.issued | 2020 | |
| dc.description.abstract | Insects occupy more than 70% of entire kingdom Animalia and are the most successful group o among the organisms dwelling on earth, a set of injurious insects referred as pests. Pests/insects can harm agricultural plants, devour and/or harm harvested crops or transmit diseases to people and animals. These insect pests have several enzymes. hormones receptors, these hormone receptor binds with specific hormone and thus regulates development and also plays a key role in their life processes. If the normal functioning of these enzymes and the receptors are disturbed, their normal life cycle may also be affected thereby causing death of the insect. In the present study we focused only on ecdysone receptor, which is a type of nuclear receptor steroids hormone. The ecdysone receptor (EcR) is a nuclear transcription factor depends upon ligands found in arthropods. The receptor binds to ecdysteroids hormones, which play a major role in reproduction and regulate vital processes such as growth, molting and metamorphism. For activation of gene transcription, a non-covalent heterodimerization of EcR and USP (ultra-spiracle protein) is necessary, that occurs after binding of an agonist to ecdysone receptor. Because of the importance of this hormone receptor in growth, reproduction and metamorphosis of insects, it was considered to be excellent targets for pest control agents and chemical insecticides. In the presents study virtual high-throughput of two libraries of 705,632 (on the basis of substructure) and 4591,276 (clean leads) were carried out for ecdysone receptor. At the same time vHTS of 21 known inhibitors for ecdysone receptor also performed. vHTS results showed that 1,85,785 and 5,15,112 leads had binding energy within the range or lesser than the binding energy of known inhibitors (from both libraries respectively). These selected leads were then subjected to ADME-Tox study, from this 264 and 509 leads were predicted to be non-toxic. | en_US |
| dc.identifier.uri | https://krishikosh.egranth.ac.in/handle/1/5810189921 | |
| dc.keywords | Nuclear receptor, Ecdysone ultra-spiracle, VHTS, Ligands, Docking, ADMET | en_US |
| dc.language.iso | English | en_US |
| dc.pages | 58+ vii + XXVIII | en_US |
| dc.publisher | CCSHAU, Hisar | en_US |
| dc.sub | Chemistry | en_US |
| dc.theme | Structure-based virtual high-throughput screening for ligands of ecdysone receptor | en_US |
| dc.these.type | Ph.D | en_US |
| dc.title | Structure-based virtual high-throughput screening for ligands of ecdysone receptor | en_US |
| dc.type | Thesis | en_US |