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GC\u2010MS analysis of the hexane extract revealed a high content of fatty acids, with hexadecanoic acid constituting half of the total fatty acid content. LC\u2010HRMS analysis of the DCM:MeOH extract identified ascorbic acid as the most abundant compound, followed by (\u2212)\u2010epigallocatechin and salicylic acid. The DCM:MeOH extract exhibited potent cytotoxicity against MDA\u2010MB\u2010231 and MCF7 breast cancer cell lines, outperforming doxorubicin with lower IC<jats:sub>50<\/jats:sub> values and a higher selectivity index. Additionally, the extract demonstrated significant antimicrobial activity against <jats:italic>Staphylococcus aureus, Escherichia coli<\/jats:italic>, and <jats:italic>Candida albicans<\/jats:italic>, along with selective inhibition of acetylcholinesterase (hAChE) over butyrylcholinesterase (hBChE). Molecular docking and dynamics studies revealed that apigenin\u20107\u2010<jats:italic>O<\/jats:italic>\u2010glucoside and epigallocatechin form stable interactions with estrogen receptor alpha (ER\u03b1) and hAChE, suggesting their potential as inhibitors. <jats:italic>In silico<\/jats:italic> ADME studies indicated favorable pharmacokinetic profiles for the detected compounds, supporting their potential as drug candidates. The promising cytotoxic activity of the <jats:italic>P. capitatus<\/jats:italic> extracts, coupled with significant antimicrobial properties and selective hAChE inhibition, highlights their therapeutic potential for breast cancer treatment, infection management, and neurodegenerative disease intervention.<\/jats:p>","DOI":"10.1002\/cbdv.202400915","type":"journal-article","created":{"date-parts":[[2024,7,11]],"date-time":"2024-07-11T08:24:41Z","timestamp":1720686281000},"update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":11,"title":["LC\u2013MS and GC\u2010MS Analyses on Green Algae <i>Penicillus Capitatus<\/i>: Cytotoxic, Antimicrobial and Anticholinesterase Activity Screening Enhanced by Molecular Docking &amp; Dynamics and ADME Studies"],"prefix":"10.1002","volume":"21","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-7816-7551","authenticated-orcid":false,"given":"G\u00fclbahar \u00d6zge Alim","family":"Toraman","sequence":"first","affiliation":[{"name":"Department of Pharmacognosy Faculty of Pharmacy Bezmialem Vakif University,34093  Fatih Istanbul Turkey"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-5063-5053","authenticated-orcid":false,"given":"Sezen","family":"Atasoy","sequence":"additional","affiliation":[{"name":"Department of Biochemistry Faculty of Pharmacy Bezmialem Vakif University,34093  Fatih Istanbul Turkey"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-8333-035X","authenticated-orcid":false,"given":"Halil","family":"\u015eenol","sequence":"additional","affiliation":[{"name":"Department of Pharmaceutical Chemistry Faculty of Pharmacy Bezmialem Vakif University,34093  Fatih Istanbul Turkey"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-5309-7238","authenticated-orcid":false,"given":"Emine","family":"\u015e\u00fckran Okudan","sequence":"additional","affiliation":[{"name":"Department of Marine Biology Faculty of Fisheries Akdeniz University,07058  Antalya Turkey"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-3628-7392","authenticated-orcid":false,"given":"Harika","family":"\u00d6yk\u00fc Din\u00e7","sequence":"additional","affiliation":[{"name":"Department of Microbiology Faculty of Pharmacy Bezmialem Vakif University,34093  Fatih Istanbul Turkey"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-7946-6545","authenticated-orcid":false,"given":"G\u00fcla\u00e7t\u0131","family":"Top\u00e7u","sequence":"additional","affiliation":[{"name":"Department of Pharmacognosy Faculty of Pharmacy Bezmialem Vakif University,34093  Fatih Istanbul Turkey"},{"name":"Drug Application and Research Center Bezmialem Vakif University,34093  Fatih Istanbul Turkey"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"311","published-online":{"date-parts":[[2024,9,14]]},"reference":[{"key":"e_1_2_16_1_1","unstructured":"\u00a0"},{"key":"e_1_2_16_2_2","doi-asserted-by":"publisher","DOI":"10.3390\/md12094984"},{"key":"e_1_2_16_3_2","doi-asserted-by":"publisher","DOI":"10.1039\/D2RA03358E"},{"key":"e_1_2_16_4_1","unstructured":"\u00a0"},{"key":"e_1_2_16_5_2","doi-asserted-by":"publisher","DOI":"10.3390\/md18100493"},{"key":"e_1_2_16_6_2","doi-asserted-by":"publisher","DOI":"10.1021\/np030176p"},{"key":"e_1_2_16_7_1","volume":"2018","author":"Chen Z. 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