{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,8,17]],"date-time":"2026-08-17T14:53:29Z","timestamp":1786978409989,"version":"build-2736575974"},"reference-count":77,"publisher":"American Chemical Society (ACS)","issue":"25","license":[{"start":{"date-parts":[[2024,6,13]],"date-time":"2024-06-13T00:00:00Z","timestamp":1718236800000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by-nc-nd\/4.0\/"}],"funder":[{"DOI":"10.13039\/501100010221","name":"Higher Education Commision, Pakistan","doi-asserted-by":"publisher","id":[{"id":"10.13039\/501100010221","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":[],"published-print":{"date-parts":[[2024,6,25]]},"abstract":"<jats:title>Abstract<\/jats:title>\n                  <jats:p>The Aconitum genus is a leading source of a wide range of structurally diverse metabolites with significant pharmacological implications. The present study investigated metabolite profiling, pharmacological investigation, anticancer potential, and molecular docking analysis of the stem part of Aconitum heterophyllum (AHS). The metabolite profiling of the AHS extract was experimentally examined using LC-MS\/MS-orbitrap in both modes (ESI+\/ESI\u2013) and GC-MS in EI mode. The in vitro MTT model was used to study the anticancer potential, while the in vivo animal model was used to study the anti-inflammatory and antinociceptive activities. The MOE software was used for the molecular docking study. A total of 118 novel and previously known metabolites, among 44 metabolites (26 in ESI+ positive mode and 18 in ESI\u2013 negative mode) in the MeOH extract, while 74 metabolites (46 in ESI+ and 28 in ESI\u2013 mode) were identified in the n-hexane extract via LCMS\/MS. The identified metabolites include 24 phenolic compounds, 18 alkaloids, 10 flavonoids, 24 terpenoids, 2 coumarins, 2 lignans, and 38 other fatty acids and organic compounds. The major bioactive metabolites identified were hordenine, hernagine, formononetin, chrysin, N-methylhernagine, guineesine, shogaol, kauralexin, colneleate, zerumbone, medicarpin, boldine, miraxinthin-v, and lariciresinol-4-O-glucoside. Furthermore, the GC-MS study helped in the identification of volatile and nonvolatile chemical constituents based on the mass spectrum and retention indices. The methanol extract significantly inhibited tumor progression in H9c2 and MDCK cancer cells with IC50 values of 186.39 and 199.63 \u03bcg\/mL. In comparison, the positive control aconitine exhibited potent IC50 values (132.32 and 141.58 \u03bcg\/mL) against H9c2 and MDCK cell lines. The anti-inflammatory (carrageenan-induced hind paw edema) and antinociceptive (acetic acid-induced writhing) effects were significantly dose-dependent, (p &amp;lt; 0.001) and (p &amp;lt; 0.05), respectively. In addition, a molecular docking study was conducted on identified ligands against the anti-inflammatory enzyme (COX-2) (PDB ID: 5JVZ) and the cancer enzyme ADAM10 (PDB ID: 6BDZ) which confirmed the anti-inflammatory and anticancer effects in an in silico model. Among all ligands, L2, L3, and L7 exhibit the most potent potential for inhibiting COX-2 inflammation with binding energies of \u22127.3424, \u22127.0427, and \u22128.3562 kcal\/mol. Conversely, against ADAM10 cancer protein, ligands L1, L4, L6, and L7, with binding energies of \u22128.0650, \u22127.7276, \u22127.0454, and \u22127.2080 kcal\/mol, demonstrated notable effectiveness. Overall, the identified metabolites revealed in this AHS research study hold promise for discovering novel possibilities in the disciplines of chemotaxonomy and pharmacology.<\/jats:p>","DOI":"10.1021\/acsomega.3c09668","type":"journal-article","created":{"date-parts":[[2024,6,13]],"date-time":"2024-06-13T17:23:43Z","timestamp":1718299423000},"page":"26922-26940","source":"Crossref","is-referenced-by-count":6,"title":["Insights into Metabolites Profiling and Pharmacological\nInvestigation of\n                    <i>Aconitum heterophyllum<\/i>\n                    wall ex.\nRoyle Stem through Experimental and Bioinformatics Techniques"],"prefix":"10.1021","volume":"9","author":[{"ORCID":"https:\/\/orcid.org\/0009-0009-0786-7831","authenticated-orcid":true,"given":"Muhammad","family":"Ilyas","sequence":"first","affiliation":[{"name":"The University of Agriculture , , , ,","place":["Peshawar, Khyber Pakhtunkhwa, Pakistan, 25130"]},{"name":"University of Minnesota , , , ,","place":["Minneapolis, Minnesota, United States, 55455"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Anwar Ali","family":"Shad","sequence":"additional","affiliation":[{"name":"The University of Agriculture , , , ,","place":["Peshawar, Khyber Pakhtunkhwa, Pakistan, 25130"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Jehan","family":"Bakht","sequence":"additional","affiliation":[{"name":"The University of Agriculture , , , ,","place":["Peshawar, Khyber Pakhtunkhwa, Pakistan, 25130"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-0067-3083","authenticated-orcid":true,"given":"Peter","family":"Villalta","sequence":"additional","affiliation":[{"name":"University of Minnesota , , , ,","place":["Minneapolis, Minnesota, United States, 55455"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"W. Thomas","family":"Shier","sequence":"additional","affiliation":[{"name":"University of Minnesota , , , ,","place":["Minneapolis, Minnesota, United States, 55455"]}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"316","published-online":{"date-parts":[[2024,6,13]]},"reference":[{"issue":"6","key":"2026081709072602300_cit1","doi-asserted-by":"publisher","first-page":"559","DOI":"10.4062\/biomolther.2016.249","article-title":"therapeutics,\nApplication of metabolomics to quality control of natural product\nderived medicines","volume":"25","author":"Lee","year":"2017","journal-title":"J. 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Prod. Research."},{"key":"2026081709072602300_cit5","doi-asserted-by":"publisher","first-page":"253","DOI":"10.1007\/978-3-031-28780-0_9","article-title":"Medicinal Plants in\nthe Indian Traditional Medicine and Current Practices","author":"Basu","year":"2023","journal-title":"Bioprospecting of Tropical Medicinal Plants"},{"key":"2026081709072602300_cit6","doi-asserted-by":"crossref","first-page":"1","DOI":"10.1016\/B978-0-12-814700-9.00001-7","article-title":"The\nhistory of herbs, medicinal\nand aromatic plants, and their extracts: Past, current situation and\nfuture perspectives","volume-title":"Feed additives","author":"Giannenas","year":"2020"},{"key":"2026081709072602300_cit7","doi-asserted-by":"publisher","first-page":"e20190105","DOI":"10.1590\/0001-3765201920190105","article-title":"The role\nof natural products in modern drug discovery","volume":"91","author":"Calixto","year":"2019","journal-title":"An Acad Bras Cienc."},{"issue":"37","key":"2026081709072602300_cit8","doi-asserted-by":"publisher","first-page":"33067","DOI":"10.1021\/acsomega.2c03117","article-title":"Phytochemical\nscreening, quantification, FT-IR analysis, and in silico characterization\nof potential bio-active compounds identified in HR-LC\/MS analysis\nof the polyherbal formulation from Northeast India","volume":"7","author":"Singh","year":"2022","journal-title":"ACS"},{"issue":"3","key":"2026081709072602300_cit9","doi-asserted-by":"publisher","first-page":"629","DOI":"10.1021\/acs.jnatprod.5b01055","article-title":"Natural products as sources of new\ndrugs from 1981\nto 2014","volume":"79","author":"Newman","year":"2016","journal-title":"J. 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Technol.\nRes."},{"key":"2026081709072602300_cit12","doi-asserted-by":"publisher","first-page":"1","DOI":"10.1007\/s11738-016-2295-3","article-title":"Aconitum biotechnology: recent trends\nand emerging perspectives","volume":"38","author":"Rawat","year":"2016","journal-title":"Acta Physiologiae\nPlantarum"},{"issue":"2","key":"2026081709072602300_cit13","first-page":"194","article-title":"Phytochemical screening and TLC profiling\nof different extracts of leaves, roots and stem of Aconitum heterophyllum\na rare medicinal plant of himalayan region","volume":"6","author":"Singh","year":"2015","journal-title":"International Journal of Pharma and Bio Sciences"},{"issue":"2","key":"2026081709072602300_cit14","doi-asserted-by":"publisher","first-page":"319","DOI":"10.21474\/IJAR01\/3150","article-title":"A review article\non Ayurvedic\/Herbal plant \u201cAruna\u201d(Aconitum heterophyllum)","volume":"5","author":"Paramanick","year":"2017","journal-title":"Int. J. Adv. 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European Journal\nof Medicinal Chemistry."},{"issue":"2","key":"2026081709072602300_cit21","doi-asserted-by":"publisher","first-page":"S526","DOI":"10.1016\/S2221-1691(12)60266-4","article-title":"Physicochemical\nstandardization and evaluation of in vitro antioxidant activity of\nAconitum heterophyllum Wall","volume":"2","author":"Prasad","year":"2012","journal-title":"Asian Pac. J. 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RCC486","volume":"26","author":"Abolhasani","year":"2018","journal-title":"DARU Journal of Pharmaceutical Sciences"},{"issue":"1","key":"2026081709072602300_cit30","doi-asserted-by":"publisher","first-page":"284","DOI":"10.3892\/mmr.2017.7894","article-title":"Aconitine induces apoptosis in H9c2 cardiac cells via\nmitochondria-mediated\npathway","volume":"17","author":"Gao","year":"2017","journal-title":"Molecular Medicine Reports"},{"key":"2026081709072602300_cit31","doi-asserted-by":"publisher","DOI":"10.1016\/j.jep.2022.115270","article-title":"Aconitine:\nA review of its pharmacokinetics, pharmacology, toxicology and detoxification","volume":"293","author":"Gao","year":"2022","journal-title":"Journal of Ethnopharmacology"},{"key":"2026081709072602300_cit32","doi-asserted-by":"publisher","first-page":"e8686","DOI":"10.7717\/peerj.8686","article-title":"In vitro anticancer activity of methanolic\nextract of Granulocystopsis sp., a microalgae from an oligotrophic\noasis in the Chihuahuan desert","volume":"8","author":"Tavares-Carreo\u0301n","year":"2020","journal-title":"Biochemistry,\nBiophysics and Molecular Biology"},{"key":"2026081709072602300_cit33","volume-title":"National Institutes\nof Health, Guide for the care and use of laboratory animals (No. 86)","author":"Council","year":"2010"},{"key":"2026081709072602300_cit34","doi-asserted-by":"publisher","first-page":"342","DOI":"10.1016\/j.plaphy.2020.03.046","article-title":"biochemistry, Investigating the effects of non-steroidal\nanti-inflammatory drugs (NSAIDs) on the composition and ultrastructure\nof green leafy vegetables with important nutritional values","volume":"151","author":"Opris\u0327","year":"2020","journal-title":"Plant Physiology and Biochemistry"},{"key":"2026081709072602300_cit35","doi-asserted-by":"publisher","first-page":"1725","DOI":"10.1016\/j.biopha.2017.09.108","article-title":"pharmacotherapy,\nThe flavonoid 6-methoxyflavone allays cisplatin-induced neuropathic\nallodynia and hypoalgesia","volume":"95","author":"Shahid","year":"2017","journal-title":"Biomedicine &\npharmacotherapy"},{"issue":"14","key":"2026081709072602300_cit36","doi-asserted-by":"publisher","first-page":"9852","DOI":"10.1021\/acsomega.1c00537","article-title":"In vivo anti-inflammatory, analgesic,\nand sedative\nstudies of the extract and naphthoquinone isolated from Diospyros\nkaki (persimmon)","volume":"6","author":"Bawazeer","year":"2021","journal-title":"ACS Omega"},{"issue":"49","key":"2026081709072602300_cit37","doi-asserted-by":"publisher","first-page":"25641","DOI":"10.1074\/jbc.M116.757310","article-title":"Fatty acid binding to the allosteric\nsubunit of cyclooxygenase-2\nrelieves a tonic inhibition of the catalytic subunit","volume":"291","author":"Dong","year":"2016","journal-title":"J. Biol. Chem."},{"issue":"6","key":"2026081709072602300_cit38","doi-asserted-by":"publisher","first-page":"1441","DOI":"10.3390\/cancers13061441","article-title":"Key\nmatrix remodeling enzymes: functions and targeting\nin cancer","volume":"13","author":"Piperigkou","year":"2021","journal-title":"Cancers"},{"key":"2026081709072602300_cit39","doi-asserted-by":"publisher","DOI":"10.1016\/j.molstruc.2019.127428","article-title":"Molecular\ndynamics simulation of zika virus NS5 RNA\ndependent RNA polymerase with selected novel non-nucleoside inhibitors","volume":"1203","author":"Ahmad","year":"2020","journal-title":"J. Mol. Struct."},{"key":"2026081709072602300_cit40","first-page":"2210","article-title":"Antiplasmodial\nActive Compound from Hernagine Type\nof Aporphine Alkaloids","volume":"10","author":"Hasnan","year":"2013","journal-title":"Open Conference Proceedings\nJournal"},{"issue":"2","key":"2026081709072602300_cit41","first-page":"1","article-title":"Hernagine\ntype of Aporphine Alkaloids fromAlseodaphne perakensis","volume":"1","author":"Nazimuddin","year":"2014","journal-title":"EDUCATUM Journal of Science, Mathematics and Technology"},{"issue":"3","key":"2026081709072602300_cit42","doi-asserted-by":"publisher","first-page":"93","DOI":"10.3390\/medicines5030093","article-title":"Flavonoids\nand other phenolic compounds from medicinal plants for pharmaceutical\nand medical aspects: An overview","volume":"5","author":"Tungmunnithum","year":"2018","journal-title":"Medicines"},{"key":"2026081709072602300_cit43","doi-asserted-by":"publisher","DOI":"10.3389\/fsufs.2020.525810","article-title":"New insights on\nthe use of polyphenols as natural preservatives and\ntheir emerging safety concerns","volume":"4","author":"Ofosu","year":"2020","journal-title":"Frontiers in\nSustainable Food Systems"},{"issue":"4","key":"2026081709072602300_cit44","doi-asserted-by":"publisher","DOI":"10.1371\/journal.pone.0249276","article-title":"Comparison of analgesic\nactivities of aconitine in different mice\npain models","volume":"16","author":"Deng","year":"2021","journal-title":"PLoS One"},{"issue":"8","key":"2026081709072602300_cit45","doi-asserted-by":"publisher","first-page":"769","DOI":"10.1089\/jmf.2017.4117","article-title":"Erucamide\nfrom radish leaves has\nan inhibitory effect against acetylcholinesterase and prevents memory\ndeficit induced by trimethyltin","volume":"21","author":"Kim","year":"2018","journal-title":"Journal of\nmedicinal food"},{"key":"2026081709072602300_cit46","doi-asserted-by":"publisher","first-page":"1407","DOI":"10.1016\/j.matpr.2021.09.189","article-title":"Pharmacological activities and toxicities\nof alkaloids on human health","volume":"48","author":"Rajput","year":"2022","journal-title":"Materials Today:\nProceedings"},{"key":"2026081709072602300_cit47","doi-asserted-by":"publisher","first-page":"299","DOI":"10.1007\/s13596-021-00565-8","article-title":"A comprehensive\nreview of phytochemistry, pharmacology and toxicology of the genus\nAconitum L","volume":"23","author":"Ali","year":"2023","journal-title":"Advances in Traditional Medicine"},{"key":"2026081709072602300_cit48","doi-asserted-by":"publisher","first-page":"1","DOI":"10.1007\/s11738-013-1402-y","article-title":"Influence of abiotic stresses on\nplant proteome and metabolome changes","volume":"36","author":"Rodziewicz","year":"2014","journal-title":"Acta\nPhysiologiae Plantarum"},{"key":"2026081709072602300_cit49","doi-asserted-by":"publisher","first-page":"820","DOI":"10.3389\/fphar.2019.00820","article-title":"Formononetin: a review of its anticancer\npotentials and mechanisms","volume":"10","author":"Tay","year":"2019","journal-title":"Front. 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