{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,10,1]],"date-time":"2026-10-01T03:25:20Z","timestamp":1790825120074,"version":"4.1.0"},"reference-count":35,"publisher":"Public Library of Science (PLoS)","issue":"1","license":[{"start":{"date-parts":[[2022,1,21]],"date-time":"2022-01-21T00:00:00Z","timestamp":1642723200000},"content-version":"vor","delay-in-days":0,"URL":"http:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"content-domain":{"domain":["www.plosone.org"],"crossmark-restriction":false},"short-container-title":["PLoS ONE"],"abstract":"<jats:p>\n                    Whitefly (\n                    <jats:italic>Bemisia tabaci<\/jats:italic>\n                    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\n                    <jats:italic>Bemisia tabaci<\/jats:italic>\n                    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 \u2212170.156 kJ mol\n                    <jats:sup>-1<\/jats:sup>\n                    and \u2212200.349 kJ mol\n                    <jats:sup>-1<\/jats:sup>\n                    in complex with BtEcR respectively. Thus, these compounds can be utilized as lead for the development of environmentally safe insecticides against the whitefly.\n                  <\/jats:p>","DOI":"10.1371\/journal.pone.0261545","type":"journal-article","created":{"date-parts":[[2022,1,21]],"date-time":"2022-01-21T13:58:34Z","timestamp":1642773514000},"page":"e0261545","update-policy":"https:\/\/doi.org\/10.1371\/journal.pone.corrections_policy","source":"Crossref","is-referenced-by-count":36,"title":["Virtual screening, molecular dynamics and binding energy-MM-PBSA studies of natural compounds to identify potential EcR inhibitors against Bemisia tabaci Gennadius"],"prefix":"10.1371","volume":"17","author":[{"given":"Harmilan Kaur","family":"Mangat","sequence":"first","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Manisha","family":"Rani","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-3835-8430","authenticated-orcid":true,"given":"Rajesh Kumar","family":"Pathak","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Inderjit Singh","family":"Yadav","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Divya","family":"Utreja","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Pardeep Kumar","family":"Chhuneja","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Parveen","family":"Chhuneja","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"340","published-online":{"date-parts":[[2022,1,21]]},"reference":[{"key":"pone.0261545.ref001","first-page":"227","article-title":"Whiteflies in agricultural systems.","author":"DN Byrne","year":"1990","journal-title":"Whiteflies: Their bionomics, pest status and management."},{"key":"pone.0261545.ref002","article-title":"Bemisia damage expression in commercial greenhouse production.","author":"RD Oetting","year":"1996","journal-title":"Bemisia: 1995, taxonomy, biology, damage, control and management"},{"key":"pone.0261545.ref003","article-title":"Expressions of plant damage by Bemisia.","author":"DJ Schuster","year":"1996","journal-title":"Bemisia: 1995, taxonomy, biology, damage, control and management"},{"issue":"2","key":"pone.0261545.ref004","first-page":"135","article-title":"Biology of cotton whitefly, Bemisia tabaci (Hemiptera: Aleyrodidae) on cotton.","volume":"38","author":"SC Kedar","year":"2014","journal-title":"Journal of Entomological Research"},{"issue":"4","key":"pone.0261545.ref005","doi-asserted-by":"crossref","first-page":"618","DOI":"10.18520\/cs\/v119\/i4\/618-624","article-title":"Integrated whitefly [Bemisia tabaci (Gennadius)] management in Bt-cotton in North India: an agroecosystem-wide community-based approach.","volume":"119","author":"V Kumar","year":"2020","journal-title":"Current Science"},{"issue":"1","key":"pone.0261545.ref006","doi-asserted-by":"crossref","first-page":"1","DOI":"10.1038\/srep40634","article-title":"Insecticide resistance status in the whitefly, Bemisia tabaci genetic groups Asia-I, Asia-II-1 and Asia-II-7 on the Indian subcontinent.","volume":"7","author":"NC Naveen","year":"2017","journal-title":"Scientific reports"},{"issue":"11","key":"pone.0261545.ref007","doi-asserted-by":"crossref","first-page":"1181","DOI":"10.1002\/ps.2008","article-title":"Insecticide resistance in field populations of Bemisia tabaci (Hemiptera: Aleyrodidae) in West Africa.","volume":"66","author":"TA Hound\u00e9t\u00e9","year":"2010","journal-title":"Pest management science"},{"issue":"11","key":"pone.0261545.ref008","doi-asserted-by":"crossref","first-page":"1","DOI":"10.1007\/s42452-019-1485-1","article-title":"Worldwide pesticide usage and its impacts on ecosystem.","volume":"1","author":"A Sharma","year":"2019","journal-title":"SN Applied Sciences"},{"issue":"3","key":"pone.0261545.ref009","doi-asserted-by":"crossref","first-page":"301","DOI":"10.1002\/ps.1874","article-title":"Insecticide resistance traits differ among and within host races in Aphis gossypii.","volume":"66","author":"J Carletto","year":"2010","journal-title":"Pest Management Science: formerly Pesticide Science."},{"issue":"2","key":"pone.0261545.ref010","doi-asserted-by":"crossref","first-page":"161","DOI":"10.1016\/S0092-8674(00)80726-6","article-title":"A unified nomenclature system for the nuclear receptor superfamily","volume":"97","author":"J Auwerx","year":"1999","journal-title":"Cell"},{"key":"pone.0261545.ref011","first-page":"1","article-title":"Ecdysone receptors and their biological actions","author":"LM Riddiford","year":"2000","journal-title":"Vitam. 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