{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,5,4]],"date-time":"2026-05-04T21:13:20Z","timestamp":1777929200629,"version":"3.51.4"},"reference-count":57,"publisher":"SAGE Publications","issue":"14","license":[{"start":{"date-parts":[[2025,11,7]],"date-time":"2025-11-07T00:00:00Z","timestamp":1762473600000},"content-version":"tdm","delay-in-days":0,"URL":"https:\/\/journals.sagepub.com\/page\/policies\/text-and-data-mining-license"}],"content-domain":{"domain":["journals.sagepub.com"],"crossmark-restriction":true},"short-container-title":["Lupus"],"published-print":{"date-parts":[[2025,12]]},"abstract":"<jats:sec>\n                    <jats:title>Background<\/jats:title>\n                    <jats:p>\n                      Systemic lupus erythematosus (SLE) is a complex autoimmune disease with a scarcity of effective treatment options and considerable side effects linked to current therapies.\n                      <jats:italic toggle=\"yes\">Withania somnifera<\/jats:italic>\n                      , is rich in phytochemicals that have demonstrated immunomodulatory and anti-inflammatory effects, suggesting its promise as a natural therapeutic candidate for SLE.\n                    <\/jats:p>\n                  <\/jats:sec>\n                  <jats:sec>\n                    <jats:title>Methods<\/jats:title>\n                    <jats:p>\n                      An\n                      <jats:italic toggle=\"yes\">in silico<\/jats:italic>\n                      methodology explored the therapeutic potential of\n                      <jats:italic toggle=\"yes\">W.<\/jats:italic>\n                      <jats:italic toggle=\"yes\">somnifera<\/jats:italic>\n                      phytocompounds for SLE. Phytochemicals were obtained from Indian Medicinal Plants, Phytochemistry, and Therapeutics (IMPPAT) and KNApSAcK databases, followed by virtual screening using SwissADME, MOLSOFT, and ProTox 3.0 to identify drug-like and non-toxic candidates. Target genes were predicted using SwissTargetPrediction and STITCH, while SLE-associated genes were compiled from GeneCards and Online Mendelian Inheritance in Man (OMIM). The intersection of these genes was analyzed to construct a protein-protein interaction network, with hub genes identified through Cytoscape. Molecular docking and 100 ns Molecular Dynamic simulations, with Molecular Mechanics, General Born Surface Area (MM-GBSA) free energy calculations, were conducted for lead compounds against top hub proteins.\n                    <\/jats:p>\n                  <\/jats:sec>\n                  <jats:sec>\n                    <jats:title>Results<\/jats:title>\n                    <jats:p>The study identified three phytocompounds\u2014vanillic acid, (+)-catechin, and withanolide K\u2014that show favorable pharmacokinetic and toxicity characteristics. Network analysis identified 161 common target genes, with Caspase 3 (CASP3), HIF1A (Hypoxia-inducible factor 1-alpha subunit), Interleukin 1 beta (IL1B), and Interleukin 6 (IL6) as significant hub proteins. Docking studies revealed (+)-catechin and withanolide K have strong binding affinities with IL6 and CASP3. Molecular dynamics simulations confirmed complex stability, and MM-GBSA calculations showed favorable binding free energies, especially in (+)-catechin-protein interactions.<\/jats:p>\n                  <\/jats:sec>\n                  <jats:sec>\n                    <jats:title>Conclusions<\/jats:title>\n                    <jats:p>(+)-Catechin and withanolide K are promising biomolecules for SLE, demonstrating a strong binding affinity with key proteins linked to the disease. These results offer a computational basis for experimental validation and the potential development of safer, plant-based therapies for SLE.<\/jats:p>\n                  <\/jats:sec>","DOI":"10.1177\/09612033251396269","type":"journal-article","created":{"date-parts":[[2025,11,7]],"date-time":"2025-11-07T19:58:31Z","timestamp":1762545511000},"page":"1491-1503","update-policy":"https:\/\/doi.org\/10.1177\/sage-journals-update-policy","source":"Crossref","is-referenced-by-count":0,"title":["Targeting systemic lupus erythematosus (SLE) using\n                    <i>Withania somnifera<\/i>\n                    derived compounds: A network and molecular dynamics study"],"prefix":"10.1177","volume":"34","author":[{"given":"Debashis","family":"Barik","sequence":"first","affiliation":[{"name":"Berhampur University"},{"name":"Berhampur University"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Amit Kumar","family":"Sarangi","sequence":"additional","affiliation":[{"name":"Berhampur University"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Kalicharan","family":"Mandal","sequence":"additional","affiliation":[{"name":"Berhampur University"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Jogeswar","family":"Panigrahi","sequence":"additional","affiliation":[{"name":"Berhampur University"},{"name":"Berhampur University"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Rajakishore","family":"Mishra","sequence":"additional","affiliation":[{"name":"Central University of Jharkhand"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-1192-1978","authenticated-orcid":false,"given":"Aditya K","family":"Panda","sequence":"additional","affiliation":[{"name":"Berhampur University"},{"name":"Berhampur University"}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"179","published-online":{"date-parts":[[2025,11,7]]},"reference":[{"key":"e_1_3_6_2_2","doi-asserted-by":"publisher","DOI":"10.1056\/NEJMra1100359"},{"key":"e_1_3_6_3_2","doi-asserted-by":"publisher","DOI":"10.1097\/01.md.0000091181.93122.55"},{"key":"e_1_3_6_4_2","doi-asserted-by":"publisher","DOI":"10.1136\/jcp.56.7.481"},{"key":"e_1_3_6_5_2","doi-asserted-by":"publisher","DOI":"10.1136\/ard-2022-223035"},{"key":"e_1_3_6_6_2","doi-asserted-by":"publisher","DOI":"10.1007\/s00296-023-05306-5"},{"key":"e_1_3_6_7_2","doi-asserted-by":"publisher","DOI":"10.1177\/1759720X211073001"},{"key":"e_1_3_6_8_2","doi-asserted-by":"publisher","DOI":"10.3390\/jcm9092709"},{"key":"e_1_3_6_9_2","doi-asserted-by":"publisher","DOI":"10.3390\/pharmaceutics16091176"},{"key":"e_1_3_6_10_2","first-page":"316","article-title":"Therapy side effects in systemic lupus erythematosus","volume":"44","author":"Popa R","year":"2018","unstructured":"Popa R, Lautaru LA, Lucretiu R, et al. 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