{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,9,24]],"date-time":"2026-09-24T19:29:00Z","timestamp":1790278140798,"version":"4.1.0"},"reference-count":54,"publisher":"Wiley","license":[{"start":{"date-parts":[[2025,7,3]],"date-time":"2025-07-03T00:00:00Z","timestamp":1751500800000},"content-version":"vor","delay-in-days":0,"URL":"http:\/\/onlinelibrary.wiley.com\/termsAndConditions#vor"}],"content-domain":{"domain":["onlinelibrary.wiley.com"],"crossmark-restriction":true},"short-container-title":["Chemistry &amp; Biodiversity"],"abstract":"<jats:title>ABSTRACT<\/jats:title><jats:p>This study investigated the therapeutic potential of <jats:italic>Astragalus tephrosoides<\/jats:italic> (whole plant) dichloromethane (DCM) extract, an underexplored species native to Baluchistan, Pakistan. Phytochemical screening revealed alkaloids, terpenoids, saponins, phenolics, steroids, volatile oils, and coumarins. GC\u2013MS analysis identified 51 bioactive constituents, several with known antioxidant, antimicrobial, and anticancer properties. Antioxidant activity assessed via DPPH, oxidative burst, and superoxide anion assays demonstrated strong radical scavenging potential. The extract exhibited notable antibacterial activity against <jats:italic>Bacillus subtilis<\/jats:italic> and <jats:italic>Staphylococcus aureus<\/jats:italic>, with limited effects on Gram\u2010negative strains. Significant antifungal activity was observed against <jats:italic>Candida albicans<\/jats:italic> and <jats:italic>Microsporum canis<\/jats:italic>. In silico molecular docking and ProTox 3.0\u2010based toxicity profiling identified three candidate compounds\u2014di\u2010<jats:italic>n<\/jats:italic>\u2010octylphthalate (antioxidant), 3,4\u2010dihydro\u20103\u2010(2\u2010hydroxy\u20103,4\u2010dimethoxyphenyl)\u20102H\u20101\u2010benzopyran\u20107\u2010ol (putative antibacterial), and 6\u2010(3\u2010hydroxy\u2010but\u20101\u2010enyl)\u20101,5,5\u2010trimethyl\u20107\u2010oxabicyclo[4.1.0]heptan\u20102\u2010ol (putative antifungal) that showed favorable binding affinities and predicted safety profiles. These computational hits represent potential lead structures for further experimental validation. The integrated approach of phytochemical profiling, bioactivity screening, and computational modeling underscores the therapeutic relevance of <jats:italic>A. tephrosoides<\/jats:italic> and provides a scientific basis for its future development in drug discovery and supporting natural product\u2010based therapeutics.<\/jats:p>","DOI":"10.1002\/cbdv.202500150","type":"journal-article","created":{"date-parts":[[2025,7,3]],"date-time":"2025-07-03T19:00:37Z","timestamp":1751569237000},"update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":1,"title":["Integrated GC\u2013MS Profiling and Computational Evaluation of Bioactive Constituents From Dichloromethane Extract of <i>Astragalus tephrosoides<\/i> (Whole Plant): A Pharmacological Insight"],"prefix":"10.1002","author":[{"ORCID":"https:\/\/orcid.org\/0009-0000-8104-4627","authenticated-orcid":false,"given":"Fakhra","family":"Batool","sequence":"first","affiliation":[{"name":"Department of Pharmacy The Women University Multan Pakistan"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-4358-5259","authenticated-orcid":false,"given":"Farhan","family":"Siddique","sequence":"additional","affiliation":[{"name":"Department of Pharmaceutical Chemistry, Faculty of Pharmacy Bahauddin Zakariya University Multan Pakistan"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-6533-9687","authenticated-orcid":false,"given":"Sumaira","family":"Nadeem","sequence":"additional","affiliation":[{"name":"Department of Pharmacy The Women University Multan Pakistan"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-8584-4282","authenticated-orcid":false,"given":"Tanzeela","family":"Awan","sequence":"additional","affiliation":[{"name":"Department of Pharmacy The Women University Multan Pakistan"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Jamila","family":"Tabbasum","sequence":"additional","affiliation":[{"name":"Department of Microbiology Baluchistan University of Information Technology, Engineering and Management Sciences Quetta Balochistan Pakistan"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Farida","family":"Behlil","sequence":"additional","affiliation":[{"name":"Department of Chemistry Sardar Bahadur Khan Women University Quetta Balochistan Pakistan"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Sajjad","family":"Ahmad","sequence":"additional","affiliation":[{"name":"Department of Health and Biological Sciences Abasyn University Peshawar Pakistan"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Mohammad Abdullah","family":"Aljasir","sequence":"additional","affiliation":[{"name":"Department of Medical Laboratories, College of Applied Medical Sciences Qassim University Buraydah Saudi Arabia"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Alhumaidi","family":"Alabbas","sequence":"additional","affiliation":[{"name":"Department of Pharmaceutical Chemistry, College of Pharmacy Prince Sattam Bin Abdulaziz University Al Khurj Saudi Arabia"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"311","published-online":{"date-parts":[[2025,7,3]]},"reference":[{"key":"e_1_2_10_2_1","doi-asserted-by":"publisher","DOI":"10.1371\/journal.pone.0249253"},{"key":"e_1_2_10_3_1","doi-asserted-by":"publisher","DOI":"10.3390\/metabo9110258"},{"key":"e_1_2_10_4_1","doi-asserted-by":"publisher","DOI":"10.1007\/s11101-019-09629-9"},{"issue":"2","key":"e_1_2_10_5_1","first-page":"128","article-title":"Ethnobotanical Knowledge of Astragalus spp.: The World's Largest Genus of Vascular Plants","volume":"10","author":"Amiri M. S.","year":"2020","journal-title":"Avicenna Journal of Phytomedicine"},{"issue":"4","key":"e_1_2_10_6_1","first-page":"338","article-title":"Current Status of the Systematics of Astragalus L.(Fabaceae) With Special Reference to the Himalayan Species in India","volume":"53","author":"Chaudhary L. B.","year":"2008","journal-title":"Taiwania"},{"key":"e_1_2_10_7_1","doi-asserted-by":"publisher","DOI":"10.15666\/aeer\/1706_1337113382"},{"key":"e_1_2_10_8_1","doi-asserted-by":"publisher","DOI":"10.1016\/S1875-5364(13)60052-7"},{"key":"e_1_2_10_9_1","doi-asserted-by":"publisher","DOI":"10.1038\/srep13914"},{"key":"e_1_2_10_10_1","doi-asserted-by":"publisher","DOI":"10.1002\/jsfa.9650"},{"issue":"1","key":"e_1_2_10_11_1","first-page":"137","article-title":"Antiviral, Embryo Toxic and Cytotoxic Activities of Astragalus membranaceus Root Extracts","volume":"32","author":"Khan H. M.","year":"2019","journal-title":"Pakistan Journal of Pharmaceutical Sciences"},{"key":"e_1_2_10_12_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.jff.2020.104339"},{"key":"e_1_2_10_13_1","doi-asserted-by":"publisher","DOI":"10.2307\/4109539"},{"key":"e_1_2_10_14_1","doi-asserted-by":"publisher","DOI":"10.2134\/agronj1972.00021962006400060013x"},{"key":"e_1_2_10_15_1","doi-asserted-by":"publisher","DOI":"10.1155\/2017\/5873648"},{"key":"e_1_2_10_16_1","doi-asserted-by":"publisher","DOI":"10.1038\/s41598-023-47737-x"},{"key":"e_1_2_10_17_1","doi-asserted-by":"publisher","DOI":"10.1016\/S0378-8741(02)00180-0"},{"key":"e_1_2_10_18_1","doi-asserted-by":"publisher","DOI":"10.1080\/14786419.2010.529546"},{"key":"e_1_2_10_19_1","doi-asserted-by":"publisher","DOI":"10.1128\/AAC.49.7.2612-2617.2005"},{"key":"e_1_2_10_20_1","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.1c00302"},{"key":"e_1_2_10_21_1","doi-asserted-by":"publisher","DOI":"10.1021\/ci040123t"},{"key":"e_1_2_10_22_1","doi-asserted-by":"publisher","DOI":"10.1007\/s10822-012-9575-9"},{"key":"e_1_2_10_23_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.molstruc.2024.138640"},{"issue":"9","key":"e_1_2_10_24_1","first-page":"873","article-title":"A Computational Study of the Antioxidant Power of Eugenol Compared to Vitamin C","volume":"46","author":"Rasul H. O.","year":"2023","journal-title":"Qu\u00edmica Nova"},{"key":"e_1_2_10_25_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.molstruc.2021.131217"},{"key":"e_1_2_10_26_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.steroids.2023.109222"},{"key":"e_1_2_10_27_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.jsb.2023.107939"},{"key":"e_1_2_10_28_1","unstructured":"I.Chakraborty \u201cStructural Insights and Molecular Docking Studies for Polycyclic Aromatic Hydrocarbon Degradation in Novel Bacterial Strains for Bioremediation: An In\u2010Silico Modelling Study\u201d (master's thesis Faculty of Interdisciplinary Studies Law & Management (F.I.S.L.M) Jadavpur University 2022)."},{"key":"e_1_2_10_29_1","doi-asserted-by":"publisher","DOI":"10.34172\/bi.2021.19"},{"key":"e_1_2_10_30_1","doi-asserted-by":"publisher","DOI":"10.29356\/jmcs.v66i3.1683"},{"key":"e_1_2_10_31_1","doi-asserted-by":"publisher","DOI":"10.1093\/nar\/gkae303"},{"key":"e_1_2_10_32_1","doi-asserted-by":"publisher","DOI":"10.1016\/S1875-5364(14)60063-7"},{"key":"e_1_2_10_33_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.plipres.2019.02.003"},{"key":"e_1_2_10_34_1","doi-asserted-by":"publisher","DOI":"10.1177\/1934578X20903555"},{"key":"e_1_2_10_35_1","doi-asserted-by":"publisher","DOI":"10.5530\/pj.2019.1.22"},{"key":"e_1_2_10_36_1","doi-asserted-by":"publisher","DOI":"10.1155\/2014\/497606"},{"key":"e_1_2_10_37_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.ejphar.2011.05.025"},{"key":"e_1_2_10_38_1","doi-asserted-by":"publisher","DOI":"10.1002\/mnfr.200600164"},{"key":"e_1_2_10_39_1","doi-asserted-by":"publisher","DOI":"10.1016\/0005-2760(95)00005-W"},{"key":"e_1_2_10_40_1","doi-asserted-by":"publisher","DOI":"10.1111\/fcp.12049"},{"key":"e_1_2_10_41_1","doi-asserted-by":"publisher","DOI":"10.1371\/journal.pntd.0002617"},{"key":"e_1_2_10_42_1","doi-asserted-by":"publisher","DOI":"10.5530\/pj.2015.5.9"},{"key":"e_1_2_10_43_1","doi-asserted-by":"publisher","DOI":"10.1111\/j.1747-0285.2012.01418.x"},{"key":"e_1_2_10_44_1","doi-asserted-by":"publisher","DOI":"10.1590\/S1517-83822007000400028"},{"key":"e_1_2_10_45_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.atherosclerosis.2015.12.036"},{"key":"e_1_2_10_46_1","doi-asserted-by":"publisher","DOI":"10.1016\/S2221-1691(12)60410-9"},{"key":"e_1_2_10_47_1","doi-asserted-by":"publisher","DOI":"10.1007\/s12088-016-0609-1"},{"key":"e_1_2_10_48_1","doi-asserted-by":"publisher","DOI":"10.1186\/s12941-014-0057-x"},{"key":"e_1_2_10_49_1","doi-asserted-by":"publisher","DOI":"10.3389\/fphar.2017.00356"},{"key":"e_1_2_10_50_1","doi-asserted-by":"publisher","DOI":"10.1080\/14786419.2017.1292271"},{"key":"e_1_2_10_51_1","doi-asserted-by":"publisher","DOI":"10.1159\/000343106"},{"issue":"4","key":"e_1_2_10_52_1","first-page":"1467","article-title":"Antioxidant Capabilities of Three Varieties of Elaeis gunineesis Jacq. On Different Basal media","volume":"50","author":"Onyeulo Q.","year":"2018","journal-title":"Pakistan Journal of Botany"},{"key":"e_1_2_10_53_1","doi-asserted-by":"publisher","DOI":"10.3390\/molecules25122888"},{"key":"e_1_2_10_54_1","doi-asserted-by":"publisher","DOI":"10.3389\/fmicb.2018.01996"},{"key":"e_1_2_10_55_1","doi-asserted-by":"publisher","DOI":"10.1186\/s43008-023-00120-x"}],"container-title":["Chemistry &amp; Biodiversity"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/onlinelibrary.wiley.com\/doi\/pdf\/10.1002\/cbdv.202500150","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2025,7,3]],"date-time":"2025-07-03T19:00:41Z","timestamp":1751569241000},"score":1,"resource":{"primary":{"URL":"https:\/\/onlinelibrary.wiley.com\/doi\/10.1002\/cbdv.202500150"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2025,7,3]]},"references-count":54,"alternative-id":["10.1002\/cbdv.202500150"],"URL":"https:\/\/doi.org\/10.1002\/cbdv.202500150","archive":["Portico"],"relation":{},"ISSN":["1612-1872","1612-1880"],"issn-type":[{"value":"1612-1872","type":"print"},{"value":"1612-1880","type":"electronic"}],"subject":[],"published":{"date-parts":[[2025,7,3]]},"assertion":[{"value":"2025-01-13","order":0,"name":"received","label":"Received","group":{"name":"publication_history","label":"Publication History"}},{"value":"2025-05-27","order":2,"name":"accepted","label":"Accepted","group":{"name":"publication_history","label":"Publication History"}},{"value":"2025-07-03","order":3,"name":"published","label":"Published","group":{"name":"publication_history","label":"Publication History"}}],"article-number":"e00150"}}