{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,10,7]],"date-time":"2026-10-07T21:50:41Z","timestamp":1791409841235,"version":"4.3.3"},"reference-count":36,"publisher":"Elsevier BV","license":[{"start":{"date-parts":[[2026,10,1]],"date-time":"2026-10-01T00:00:00Z","timestamp":1790812800000},"content-version":"tdm","delay-in-days":0,"URL":"https:\/\/www.elsevier.com\/tdm\/userlicense\/1.0\/"},{"start":{"date-parts":[[2026,10,1]],"date-time":"2026-10-01T00:00:00Z","timestamp":1790812800000},"content-version":"tdm","delay-in-days":0,"URL":"https:\/\/www.elsevier.com\/legal\/tdmrep-license"},{"start":{"date-parts":[[2026,10,1]],"date-time":"2026-10-01T00:00:00Z","timestamp":1790812800000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-017"},{"start":{"date-parts":[[2026,10,1]],"date-time":"2026-10-01T00:00:00Z","timestamp":1790812800000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-037"},{"start":{"date-parts":[[2026,10,1]],"date-time":"2026-10-01T00:00:00Z","timestamp":1790812800000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-012"},{"start":{"date-parts":[[2026,10,1]],"date-time":"2026-10-01T00:00:00Z","timestamp":1790812800000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-029"},{"start":{"date-parts":[[2026,10,1]],"date-time":"2026-10-01T00:00:00Z","timestamp":1790812800000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-004"}],"funder":[{"DOI":"10.13039\/501100002365","name":"China Agricultural University","doi-asserted-by":"publisher","id":[{"id":"10.13039\/501100002365","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100001809","name":"National Natural Science Foundation of China","doi-asserted-by":"publisher","award":["32472251"],"award-info":[{"award-number":["32472251"]}],"id":[{"id":"10.13039\/501100001809","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":["elsevier.com","sciencedirect.com"],"crossmark-restriction":true},"short-container-title":["Bioorganic Chemistry"],"published-print":{"date-parts":[[2026,10]]},"DOI":"10.1016\/j.bioorg.2026.110452","type":"journal-article","created":{"date-parts":[[2026,8,28]],"date-time":"2026-08-28T23:13:45Z","timestamp":1787958825000},"page":"110452","update-policy":"https:\/\/doi.org\/10.1016\/elsevier_cm_policy","source":"Crossref","is-referenced-by-count":0,"special_numbering":"C","title":["Discovery and mechanistic benchmarking of ACE inhibitory Di- and tripeptides"],"prefix":"10.1016","volume":"181","author":[{"given":"Yi","family":"Li","sequence":"first","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Yongqiang","family":"Cheng","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Ning","family":"Tang","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"78","reference":[{"key":"10.1016\/j.bioorg.2026.110452_bb0005","doi-asserted-by":"crossref","first-page":"785","DOI":"10.1038\/s41569-021-00559-8","article-title":"Global epidemiology, health burden and effective interventions for elevated blood pressure and hypertension","volume":"18","author":"Zhou","year":"2021","journal-title":"Nat. Rev. Cardiol."},{"key":"10.1016\/j.bioorg.2026.110452_bb0010","doi-asserted-by":"crossref","first-page":"53","DOI":"10.1016\/0272-6386(93)70075-A","article-title":"Structure and regulated expression of angiotensin-converting enzyme and the receptor for angiotensin II","volume":"21","author":"Bernstein","year":"1993","journal-title":"Am. J. Kidney Dis."},{"key":"10.1016\/j.bioorg.2026.110452_bb0015","doi-asserted-by":"crossref","first-page":"235","DOI":"10.1146\/annurev-food-022814-015520","article-title":"Antihypertensive peptides from food proteins","volume":"6","author":"Aluko","year":"2015","journal-title":"Annu. Rev. Food Sci. Technol."},{"key":"10.1016\/j.bioorg.2026.110452_bb0020","doi-asserted-by":"crossref","first-page":"1","DOI":"10.1161\/01.RES.0000112961.57831.87","article-title":"ACE, ACE inhibitors, and other JNK","volume":"94","author":"Ryan","year":"2004","journal-title":"Circ. Res."},{"key":"10.1016\/j.bioorg.2026.110452_bb0025","doi-asserted-by":"crossref","first-page":"214","DOI":"10.1016\/j.tifs.2017.07.011","article-title":"Revisiting the mechanisms of ACE inhibitory peptides from food proteins","volume":"69","author":"Wu","year":"2017","journal-title":"Trends Food Sci. Technol."},{"key":"10.1016\/j.bioorg.2026.110452_bb0030","doi-asserted-by":"crossref","first-page":"350","DOI":"10.1039\/c2fo10192k","article-title":"Antihypertensive peptides from food proteins: a review","volume":"3","author":"Mart\u00ednez-Maqueda","year":"2012","journal-title":"Food Funct."},{"key":"10.1016\/j.bioorg.2026.110452_bb0035","doi-asserted-by":"crossref","first-page":"23","DOI":"10.1016\/j.cis.2010.11.001","article-title":"Antihypertensive peptides: production, bioavailability and incorporation into foods","volume":"165","author":"Hern\u00e1ndez-Ledesma","year":"2011","journal-title":"Adv. Colloid Interface Sci."},{"key":"10.1016\/j.bioorg.2026.110452_bb0040","doi-asserted-by":"crossref","first-page":"137","DOI":"10.1016\/j.tifs.2014.02.004","article-title":"Bioinformatics approaches, prospects and challenges of food bioactive peptide research","volume":"36","author":"Udenigwe","year":"2014","journal-title":"Trends Food Sci. Technol."},{"key":"10.1016\/j.bioorg.2026.110452_bb0045","doi-asserted-by":"crossref","DOI":"10.1016\/j.foodres.2025.117637","article-title":"In silico and molecular docking approaches in food-derived bioactive peptide discovery: trends, challenges, and prospects","volume":"222","author":"Singh","year":"2025","journal-title":"Food Res. Int."},{"key":"10.1016\/j.bioorg.2026.110452_bb0050","doi-asserted-by":"crossref","first-page":"11234","DOI":"10.1021\/jf202902r","article-title":"Inhibition strength of short peptides derived from an ACE inhibitory peptide","volume":"59","author":"Terashima","year":"2011","journal-title":"J. Agric. Food Chem."},{"key":"10.1016\/j.bioorg.2026.110452_bb0055","doi-asserted-by":"crossref","DOI":"10.3390\/molecules26020430","article-title":"A global review on short peptides: frontiers and perspectives","volume":"26","author":"Apostolopoulos","year":"2021","journal-title":"Molecules"},{"key":"10.1016\/j.bioorg.2026.110452_bb0060","doi-asserted-by":"crossref","DOI":"10.1186\/1758-2946-3-33","article-title":"Open Babel: an open chemical toolbox","volume":"3","author":"O'Boyle","year":"2011","journal-title":"J. Cheminform."},{"key":"10.1016\/j.bioorg.2026.110452_bb0065","doi-asserted-by":"crossref","first-page":"455","DOI":"10.1002\/jcc.21334","article-title":"AutoDock Vina: improving the speed and accuracy of docking with a new scoring function, efficient optimization, and multithreading","volume":"31","author":"Trott","year":"2010","journal-title":"J. Comput. Chem."},{"key":"10.1016\/j.bioorg.2026.110452_bb0070","doi-asserted-by":"crossref","first-page":"1474","DOI":"10.1016\/j.jacc.2018.01.058","article-title":"Angiotensin-converting enzyme inhibitors in hypertension: to use or not to use?","volume":"71","author":"Messerli","year":"2018","journal-title":"J. Am. Coll. Cardiol."},{"key":"10.1016\/j.bioorg.2026.110452_bb0075","doi-asserted-by":"crossref","unstructured":"M.J. Abraham, T. Murtola, R. Schulz, S. P\u00e1ll, J.C. Smith, B. Hess, E. Lindahl, GROMACS: high performance molecular simulations through multi-level parallelism from laptops to supercomputers, SoftwareX 1\u20132 (2015) 19\u201325. doi:https:\/\/doi.org\/10.1016\/j.softx.2015.06.001.","DOI":"10.1016\/j.softx.2015.06.001"},{"key":"10.1016\/j.bioorg.2026.110452_bb0080","doi-asserted-by":"crossref","first-page":"10089","DOI":"10.1063\/1.464397","article-title":"Particle mesh Ewald: an N\u00b7log(N) method for Ewald sums in large systems","volume":"98","author":"Darden","year":"1993","journal-title":"J. Chem. Phys."},{"key":"10.1016\/j.bioorg.2026.110452_bb0085","doi-asserted-by":"crossref","first-page":"11666","DOI":"10.1021\/acs.jpcb.5c04908","article-title":"Sampling challenges of MM\/PBSA binding energy calculations","volume":"129","author":"Xu","year":"2025","journal-title":"J. Phys. Chem. B"},{"key":"10.1016\/j.bioorg.2026.110452_bb0090","doi-asserted-by":"crossref","first-page":"8727","DOI":"10.1021\/acs.jafc.7b02998","article-title":"Zinc bioavailability from phytate-rich foods and zinc supplements. Modeling the effects of food components with oxygen, nitrogen, and sulfur donor ligands","volume":"65","author":"Tang","year":"2017","journal-title":"J. Agric. Food Chem."},{"key":"10.1016\/j.bioorg.2026.110452_bb0095","doi-asserted-by":"crossref","first-page":"9388","DOI":"10.1021\/ac901775h","article-title":"Colorimetric, high-throughput assay for screening angiotensin I-converting enzyme inhibitors","volume":"81","author":"Jimsheena","year":"2009","journal-title":"Anal. Chem."},{"key":"10.1016\/j.bioorg.2026.110452_bb0100","doi-asserted-by":"crossref","first-page":"589","DOI":"10.1016\/j.foodres.2018.01.030","article-title":"High angiotensin-I converting enzyme (ACE) inhibitory activity of Alcalase-digested green soybean (Glycine max) hydrolysates","volume":"106","author":"Hanafi","year":"2018","journal-title":"Food Res. Int."},{"key":"10.1016\/j.bioorg.2026.110452_bb0105","doi-asserted-by":"crossref","first-page":"8194","DOI":"10.1021\/acs.jcim.5c00340","article-title":"Dynamics and interplay of the binding pockets in the glycine receptor","volume":"65","author":"Xue","year":"2025","journal-title":"J. Chem. Inf. Model."},{"key":"10.1016\/j.bioorg.2026.110452_bb0110","doi-asserted-by":"crossref","first-page":"391","DOI":"10.1016\/S0165-6147(03)00196-2","article-title":"Structure of human ACE gives new insights into inhibitor binding and design","volume":"24","author":"Brew","year":"2003","journal-title":"Trends Pharmacol. Sci."},{"key":"10.1016\/j.bioorg.2026.110452_bb0115","doi-asserted-by":"crossref","first-page":"155","DOI":"10.1038\/nsb0303-155","article-title":"An ACE structure","volume":"10","author":"Hooper","year":"2003","journal-title":"Nat. Struct. Mol. Biol."},{"key":"10.1016\/j.bioorg.2026.110452_bb0120","doi-asserted-by":"crossref","first-page":"311","DOI":"10.1016\/j.jconrel.2018.12.014","article-title":"Applications of \u03c0-\u03c0 stacking interactions in the design of drug-delivery systems","volume":"294","author":"Zhuang","year":"2019","journal-title":"J. Control. Release"},{"key":"10.1016\/j.bioorg.2026.110452_bb0125","doi-asserted-by":"crossref","first-page":"9478","DOI":"10.1021\/acs.chemrev.9b00055","article-title":"End-point binding free energy calculation with MM\/PBSA and MM\/GBSA: strategies and applications in drug design","volume":"119","author":"Wang","year":"2019","journal-title":"Chem. Rev."},{"key":"10.1016\/j.bioorg.2026.110452_bb0130","doi-asserted-by":"crossref","first-page":"515","DOI":"10.1177\/2472555219829898","article-title":"Enzyme\u2013inhibitor interactions and a simple, rapid method for determining inhibition modality","volume":"24","author":"Buker","year":"2019","journal-title":"SLAS Discov."},{"key":"10.1016\/j.bioorg.2026.110452_bb0135","doi-asserted-by":"crossref","first-page":"1623","DOI":"10.1016\/j.fshw.2022.06.021","article-title":"Structural requirements and interaction mechanisms of ACE inhibitory peptides: molecular simulation and thermodynamics studies on LAPYK and its modified peptides","volume":"11","author":"Zhang","year":"2022","journal-title":"Food Sci. Hum. Wellness"},{"key":"10.1016\/j.bioorg.2026.110452_bb0140","doi-asserted-by":"crossref","first-page":"506","DOI":"10.1016\/j.foodchem.2017.02.039","article-title":"Antihypertensive peptides from animal products, marine organisms, and plants","volume":"228","author":"Lee","year":"2017","journal-title":"Food Chem."},{"key":"10.1016\/j.bioorg.2026.110452_bb0145","doi-asserted-by":"crossref","DOI":"10.1016\/j.lwt.2021.111682","article-title":"A novel ACE-inhibitory hexapeptide from camellia glutelin-2 hydrolysates: identification, characterization and stability profiles under different food processing conditions","volume":"147","author":"Zheng","year":"2021","journal-title":"LWT"},{"key":"10.1016\/j.bioorg.2026.110452_bb0150","doi-asserted-by":"crossref","first-page":"1684","DOI":"10.1016\/j.jff.2013.07.013","article-title":"Angiotensin-I converting enzyme (ACE) inhibitory tripeptides from rice protein hydrolysate: purification and characterization","volume":"5","author":"Chen","year":"2013","journal-title":"J. Funct. Foods"},{"key":"10.1016\/j.bioorg.2026.110452_bb0155","doi-asserted-by":"crossref","first-page":"2943","DOI":"10.1002\/fsn3.2253","article-title":"Investigation on the characteristics and mechanisms of ACE inhibitory peptides by a thorough analysis of all 8000 tripeptides via binding free energy calculation","volume":"9","author":"Chen","year":"2021","journal-title":"Food Sci. Nutr."},{"key":"10.1016\/j.bioorg.2026.110452_bb0160","doi-asserted-by":"crossref","first-page":"19","DOI":"10.1016\/j.foodchem.2016.12.039","article-title":"Identification and quantification of ACE-inhibiting peptides in enzymatic hydrolysates of plant proteins","volume":"224","author":"Rudolph","year":"2017","journal-title":"Food Chem."},{"key":"10.1016\/j.bioorg.2026.110452_bb0165","doi-asserted-by":"crossref","first-page":"9220","DOI":"10.1021\/acs.jafc.1c01487","article-title":"Antioxidant and angiotensin I-converting enzyme (ACE) inhibitory peptides obtained from alcalase protein hydrolysate fractions of hemp (Cannabis sativa L.) bran","volume":"69","author":"Samaei","year":"2021","journal-title":"J. Agric. Food Chem."},{"key":"10.1016\/j.bioorg.2026.110452_bb0170","doi-asserted-by":"crossref","first-page":"499","DOI":"10.1021\/acsfoodscitech.3c00002","article-title":"Understanding the factors influencing the ability of calcium-binding peptides to promote calcium absorption","volume":"3","author":"Liu","year":"2023","journal-title":"ACS Food Sci. Technol."},{"key":"10.1016\/j.bioorg.2026.110452_bb0175","doi-asserted-by":"crossref","DOI":"10.1038\/s43586-022-00184-w","article-title":"Principal component analysis","volume":"2","author":"Greenacre","year":"2022","journal-title":"Nat. Rev. Methods Primers"},{"key":"10.1016\/j.bioorg.2026.110452_bb0180","doi-asserted-by":"crossref","first-page":"523","DOI":"10.1021\/acs.cgd.8b01630","article-title":"The nature and applications of \u03c0\u2013\u03c0 interactions: a perspective","volume":"19","author":"Thakuria","year":"2019","journal-title":"Cryst. Growth Des."}],"container-title":["Bioorganic Chemistry"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/api.elsevier.com\/content\/article\/PII:S0045206826009880?httpAccept=text\/xml","content-type":"text\/xml","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/api.elsevier.com\/content\/article\/PII:S0045206826009880?httpAccept=text\/plain","content-type":"text\/plain","content-version":"vor","intended-application":"text-mining"}],"deposited":{"date-parts":[[2026,10,7]],"date-time":"2026-10-07T21:04:24Z","timestamp":1791407064000},"score":1,"resource":{"primary":{"URL":"https:\/\/linkinghub.elsevier.com\/retrieve\/pii\/S0045206826009880"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2026,10]]},"references-count":36,"alternative-id":["S0045206826009880"],"URL":"https:\/\/doi.org\/10.1016\/j.bioorg.2026.110452","relation":{},"ISSN":["0045-2068"],"issn-type":[{"value":"0045-2068","type":"print"}],"subject":[],"published":{"date-parts":[[2026,10]]},"assertion":[{"value":"Elsevier","name":"publisher","label":"This article is maintained by"},{"value":"Discovery and mechanistic benchmarking of ACE inhibitory Di- and tripeptides","name":"articletitle","label":"Article Title"},{"value":"Bioorganic Chemistry","name":"journaltitle","label":"Journal Title"},{"value":"https:\/\/doi.org\/10.1016\/j.bioorg.2026.110452","name":"articlelink","label":"CrossRef DOI link to publisher maintained version"},{"value":"article","name":"content_type","label":"Content Type"},{"value":"\u00a9 2026 Elsevier Inc. All rights are reserved, including those for text and data mining, AI training, and similar technologies.","name":"copyright","label":"Copyright"}],"article-number":"110452"}}