{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,1,20]],"date-time":"2026-01-20T21:57:25Z","timestamp":1768946245793,"version":"3.49.0"},"reference-count":66,"publisher":"MDPI AG","issue":"2","license":[{"start":{"date-parts":[[2026,1,20]],"date-time":"2026-01-20T00:00:00Z","timestamp":1768867200000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"DOI":"10.13039\/501100005645","name":"Ministry of Education and Training of Vietnam","doi-asserted-by":"publisher","award":["B2022-SP2-07"],"award-info":[{"award-number":["B2022-SP2-07"]}],"id":[{"id":"10.13039\/501100005645","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["Molecules"],"abstract":"<jats:p>The present study involves the isolation, structural elucidation, and biological evaluation of eight compounds from Pouzolzia zeylanica. From the n-hexane and ethyl acetate extracts of the plant, eight compounds were successfully isolated and identified: oleanolic acid (1), ursolic acid (2), 2\u03b1-hydroxyursolic acid (3), 3\u03b2-O-acetyl-12-oleanen-28-oic acid (4), 5-hydroxy-6,7-dimethoxyflavanone (5), 4\u2032-methoxytectochrysin (6), 3,4\u2032,5,7-tetrahydroxyflavanone-3-O-L-rhamnopyranoside (7), and 3,3\u2032,5,5\u2032,7-pentahydroxyflavanone-3-O-L-rhamnopyranoside (8). These compounds were evaluated for in vitro antioxidant activity using the 1,1-diphenyl-2-picrylhydrazyl (DPPH) and lipid peroxidation inhibition (TBARS) assays, as well as anti-inflammatory activity via inhibition of nitric oxide (NO) production and the secretion of pro-inflammatory cytokines tumour necrosis factor-alpha (TNF-\u03b1) and interleukin-6 (IL-6) in RAW 264.7 macrophages. It was observed that compound 3 exhibited the strongest antioxidant activity with IC50 values of 18.52 \u00b1 1.50 \u00b5M (DPPH) and 10.34 \u00b1 0.93 \u00b5M (TBARS), whereas compounds 2, 5, and 6 showed moderate to weak effects. Meanwhile, compound 8 demonstrated the most potent anti-inflammatory effect with IC50 values of 16.25 \u00b1 0.95 \u00b5M (NO inhibition), 12.97 \u00b1 0.88 \u00b5M (TNF-\u03b1 inhibition), and 22.52 \u00b1 1.98 \u00b5M (IL-6 inhibition). Furthermore, in silico approaches were employed, including density functional theory (DFT) calculations to predict the antioxidant mechanisms of compounds 1 and 3 and molecular docking to assess the cyclooxygenase-2 (COX-2) and phosphodiesterase-4B (PDE4B) inhibitory potentials of compounds 4, 7, and 8. Computational results aligned well with experimental data, supporting the potential of these compounds as natural antioxidant and anti-inflammatory agents.<\/jats:p>","DOI":"10.3390\/molecules31020357","type":"journal-article","created":{"date-parts":[[2026,1,20]],"date-time":"2026-01-20T08:36:33Z","timestamp":1768898193000},"page":"357","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":0,"title":["In Silico and In Vitro Insights into the Pharmacological Potential of Pouzolzia zeylanica"],"prefix":"10.3390","volume":"31","author":[{"given":"Nguyen Anh","family":"Hung","sequence":"first","affiliation":[{"name":"Faculty of Chemistry, Hanoi Pedagogical University 2, Phuc Yen 15000, Vietnam"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Vu Thi Thu","family":"Le","sequence":"additional","affiliation":[{"name":"Faculty of Basic Sciences, Thai Nguyen University of Agriculture and Forestry (TNU), Quyet Thang, Thai Nguyen 24119, Vietnam"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Nguyen Viet","family":"Hung","sequence":"additional","affiliation":[{"name":"Ethnic Institute, Tay Mo, Hanoi 10072, Vietnam"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Ha Thi Minh","family":"Tam","sequence":"additional","affiliation":[{"name":"Preschool Education, Hanoi Pedagogical University 2, Phuc Yen 15000, Vietnam"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Nguyen Ngoc","family":"Linh","sequence":"additional","affiliation":[{"name":"Faculty of Training Bachelor of Practice, Thanh Do University, Kim Chung, Hanoi 10072, Vietnam"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-9689-4448","authenticated-orcid":false,"given":"Nguyen Quang","family":"Hop","sequence":"additional","affiliation":[{"name":"Faculty of Chemistry, Hanoi Pedagogical University 2, Phuc Yen 15000, Vietnam"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Nguyen Thi","family":"Hanh","sequence":"additional","affiliation":[{"name":"Center for High Technology Research and Development, Vietnam Academy of Science and Technology, 18 Hoang Quoc Viet, Nghia Do, Hanoi 10072, Vietnam"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-6573-6428","authenticated-orcid":false,"given":"Do Tien","family":"Lam","sequence":"additional","affiliation":[{"name":"Institute of Chemistry, Vietnam Academy of Science and Technology, 18 Hoang Quoc Viet, Nghia Do, Hanoi 10072, Vietnam"},{"name":"Faculty of Chemistry, Graduate University of Science and Technology, Vietnam Academy of Science and Technology, 18 Hoang Quoc Viet, Nghia Do, Hanoi 10072, Vietnam"}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"1968","published-online":{"date-parts":[[2026,1,20]]},"reference":[{"key":"ref_1","doi-asserted-by":"crossref","first-page":"31","DOI":"10.3329\/jbs.v29i2.54952","article-title":"In vitro and In vivo Evaluation of Pharmacological Activites of Pouzolzia sanguinea","volume":"29","author":"Ahsan","year":"2021","journal-title":"J. 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