{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,9,9]],"date-time":"2026-09-09T09:29:28Z","timestamp":1788946168564,"version":"build-2803163510"},"reference-count":60,"publisher":"Wiley","issue":"23","license":[{"start":{"date-parts":[[2024,12,4]],"date-time":"2024-12-04T00:00:00Z","timestamp":1733270400000},"content-version":"vor","delay-in-days":3,"URL":"http:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"DOI":"10.13039\/501100001409","name":"Department of Science and Technology, Ministry of Science and Technology, India","doi-asserted-by":"publisher","award":["SR\/PURSE\/2022\/143"],"award-info":[{"award-number":["SR\/PURSE\/2022\/143"]}],"id":[{"id":"10.13039\/501100001409","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":["onlinelibrary.wiley.com"],"crossmark-restriction":true},"short-container-title":["J Cellular Molecular Medi"],"published-print":{"date-parts":[[2024,12]]},"abstract":"<jats:title>Abstract<\/jats:title><jats:p><jats:italic>Rungia pectinata<\/jats:italic> L. is an ethnomedicinal herb belonging to the Acanthaceae family and it presents a promising avenue for medicinal exploration, deeply rooted in traditional practices. Earlier research has demonstrated that the herb can effectively relieve the classic symptoms of inflammation. Nevertheless, comprehensive studies into the mechanisms underlying <jats:italic>R. pectinata<\/jats:italic>'s beneficial impact on inflammation pathways, remain scarce. Hence, we employed an integrated approach combining network pharmacology, molecular docking and molecular dynamics simulations to explore the mechanisms underlying <jats:italic>R<\/jats:italic>. <jats:italic>pectinata<\/jats:italic>'s anti\u2010inflammatory activity. For this study, seven inflammation\u2010related active ingredients were identified among 38 candidates, revealing 22 intersecting genes associated with inflammation. Protein\u2013protein interaction (PPI) networks revealed three therapeutic targets: <jats:italic>IL1B<\/jats:italic>, <jats:italic>PTGS2<\/jats:italic> and <jats:italic>SRC<\/jats:italic>. GO and KEGG pathway enrichment analyses indicated that the effects of <jats:italic>R. pectinata<\/jats:italic> are mediated by genes related to inflammation and cancer. Molecular docking studies identified trans\u2010nerolidyl formate and widdrol as lead compounds while molecular dynamics simulations indicated stable compound\u2010target complexes, with MM\u2010PBSA calculations showing superior free energy values for <jats:italic>SRC<\/jats:italic>, suggesting implications in cancer pathways. Overall, this study offers valuable insights into the anti\u2010inflammatory effects of <jats:italic>R. pectinata<\/jats:italic>, which may be mediated through key pathways involved in inflammation and cancer. This highlights the potential of <jats:italic>R. pectinata<\/jats:italic> in both anti\u2010inflammatory and anticancer therapies. However, further experimental validation is necessary to confirm these findings.<\/jats:p>","DOI":"10.1111\/jcmm.70158","type":"journal-article","created":{"date-parts":[[2024,12,4]],"date-time":"2024-12-04T09:31:26Z","timestamp":1733304686000},"update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":7,"title":["Integrated computational strategies for Polypharmacological profiling and identification of anti\u2010inflammatory targets in <i>Rungia pectinata<\/i> L."],"prefix":"10.1111","volume":"28","author":[{"given":"Alaiha","family":"Zaheen","sequence":"first","affiliation":[{"name":"Centre for Biotechnology and Bioinformatics Dibrugarh University  Dibrugarh India"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-4834-2654","authenticated-orcid":false,"given":"Sanchaita","family":"Rajkhowa","sequence":"additional","affiliation":[{"name":"Centre for Biotechnology and Bioinformatics Dibrugarh University  Dibrugarh India"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Sami A.","family":"Al\u2010Hussain","sequence":"additional","affiliation":[{"name":"Department of Chemistry Imam Mohammad Ibn Saud Islamic University (IMSIU)  Riyadh Saudi Arabia"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Magdi E. 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