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This work built an integrated pipeline integrating de novo peptide generation, hybrid LSTM-GCN deep learning, and molecular simulations, screening 15,000 sequences to obtain lead peptide FPGGIP. It had a binding affinity of \u22126.4 kcal\/mol and a stable thrombin complex (RMSD = 1.42 \u00c5), acting as a competitive thrombin inhibitor (IC50 = 14.3 \u03bcM). FPGGIP exerted ex vivo anticoagulation, suppressed vascular smooth muscle proliferation, relieved oxidative stress, recovered cell apoptosis, alleviated endothelial activation, blocked platelet aggregation, and showed low hemolysis (&amp;lt;5%). As a multifunctional safe peptide, it serves as a promising candidate for cardiovascular nutraceuticals, and the pipeline enables efficient peptide mining.<\/jats:p>","DOI":"10.1021\/acs.jafc.6c07894","type":"journal-article","created":{"date-parts":[[2026,8,7]],"date-time":"2026-08-07T15:02:01Z","timestamp":1786114921000},"page":"25347-25368","source":"Crossref","is-referenced-by-count":1,"title":["From In Silico\nDe Novo Generation to In Vitro Functional\nValidation: Discovery of Multifunctional Antithrombotic Peptides from\nFood-Derived Proteins via a Hybrid LSTM-GCN and Molecular Simulation\nPipeline"],"prefix":"10.1021","volume":"74","author":[{"given":"Huizhen","family":"Xing","sequence":"first","affiliation":[{"name":"Nanjing University of Finance and Economics , , ,","place":["Nanjing, China, 210023"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Huimin","family":"Dong","sequence":"additional","affiliation":[{"name":"Nanjing University of Finance and Economics , , ,","place":["Nanjing, China, 210023"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Chengzhi","family":"Guo","sequence":"additional","affiliation":[{"name":"Nanjing University of Finance and Economics , , ,","place":["Nanjing, China, 210023"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-9401-6059","authenticated-orcid":true,"given":"Yucheng","family":"Zou","sequence":"additional","affiliation":[{"name":"Jiangsu University , , , ,","place":["Zhenjiang, Jiangsu, China, 212013"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-1821-4843","authenticated-orcid":true,"given":"Zhigao","family":"Wang","sequence":"additional","affiliation":[{"name":"Nanjing University of Finance and Economics , , ,","place":["Nanjing, China, 210023"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-3341-9786","authenticated-orcid":true,"given":"Rong","family":"He","sequence":"additional","affiliation":[{"name":"Nanjing University of Finance and Economics , , ,","place":["Nanjing, China, 210023"]}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"316","published-online":{"date-parts":[[2026,8,7]]},"reference":[{"issue":"25","key":"2026081910171590300_cit1","doi-asserted-by":"crossref","first-page":"2982","DOI":"10.1016\/j.jacc.2020.11.010","article-title":"Global burden of\ncardiovascular diseases\nand risk factors, 1990\u20132019: update from the GBD 2019 study","volume":"76","author":"Roth","year":"2020","journal-title":"J. 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