{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,10,30]],"date-time":"2026-10-30T07:04:03Z","timestamp":1793343843826,"version":"4.5.0"},"reference-count":53,"publisher":"Springer Science and Business Media LLC","issue":"1","license":[{"start":{"date-parts":[[2026,6,23]],"date-time":"2026-06-23T00:00:00Z","timestamp":1782172800000},"content-version":"tdm","delay-in-days":0,"URL":"https:\/\/www.springernature.com\/gp\/researchers\/text-and-data-mining"},{"start":{"date-parts":[[2026,6,23]],"date-time":"2026-06-23T00:00:00Z","timestamp":1782172800000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/www.springernature.com\/gp\/researchers\/text-and-data-mining"}],"funder":[{"DOI":"10.13039\/501100007208","name":"Malaysia Toray Science Foundation","doi-asserted-by":"publisher","award":["19\/G73"],"award-info":[{"award-number":["19\/G73"]}],"id":[{"id":"10.13039\/501100007208","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100004530","name":"Universiti Putra Malaysia","doi-asserted-by":"crossref","award":["GP\/2024\/9792200"],"award-info":[{"award-number":["GP\/2024\/9792200"]}],"id":[{"id":"10.13039\/501100004530","id-type":"DOI","asserted-by":"crossref"}]}],"content-domain":{"domain":["link.springer.com"],"crossmark-restriction":false},"short-container-title":["J Comput Aided Mol Des"],"DOI":"10.1007\/s10822-026-00864-9","type":"journal-article","created":{"date-parts":[[2026,6,23]],"date-time":"2026-06-23T10:38:10Z","timestamp":1782211090000},"update-policy":"https:\/\/doi.org\/10.1007\/springer_crossmark_policy","source":"Crossref","is-referenced-by-count":1,"title":["Exploring the HNE-inhibitory potential of in silico selected Moringa oleifera defense proteins"],"prefix":"10.1007","volume":"40","author":[{"given":"Izuddin","family":"Abdul Rahman","sequence":"first","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Norliza","family":"Abu Bakar","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Belal","family":"Muhialdin","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Aida Hamimi","family":"Ibrahim","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Nazamid","family":"Saari","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Anis Shobirin","family":"Meor Hussin","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"297","published-online":{"date-parts":[[2026,6,23]]},"reference":[{"key":"864_CR1","doi-asserted-by":"publisher","DOI":"10.3390\/antiox11091683","volume":"11","author":"DU Shin","year":"2022","unstructured":"Shin DU, Eom JE, Song HJ (2022) Camellia sinensis L. alleviates pulmonary inflammation induced by porcine pancreas elastase and cigarette smoke extract. Antioxidants 11:1683. https:\/\/doi.org\/10.3390\/antiox11091683","journal-title":"Antioxidants"},{"issue":"1","key":"864_CR2","doi-asserted-by":"publisher","first-page":"0834","DOI":"10.4049\/jimmunol.212.supp.0834.6151","volume":"212","author":"Y Son","year":"2024","unstructured":"Son Y, Fantone K, Nothaft H (2024) Inhibition of neutrophil elastase by the bacterial serine protease inhibitor ecotin in cystic fibrosis airway samples. J Immunol 212(1):0834. https:\/\/doi.org\/10.4049\/jimmunol.212.supp.0834.6151","journal-title":"J Immunol"},{"key":"864_CR3","doi-asserted-by":"publisher","first-page":"6351","DOI":"10.3390\/ijms22126351","volume":"22","author":"GA Kelly-Robinson","year":"2021","unstructured":"Kelly-Robinson GA, Reihill JA, Lundy FT (2021) The serpin superfamily and their role in the regulation and dysfunction of serine protease activity in COPD and other chronic lung diseases. Int J Mol Sci 22:6351. https:\/\/doi.org\/10.3390\/ijms22126351","journal-title":"Int J Mol Sci"},{"key":"864_CR4","doi-asserted-by":"publisher","first-page":"11174","DOI":"10.3390\/ijms252011174","volume":"25","author":"G Pitasi","year":"2024","unstructured":"Pitasi G, Brancale A, Floris S, Fais A, Gitto R, De Luca L (2024) Computational approach to identifying new chemical entities as elastase inhibitors with potential antiaging effects. Int J Mol Sci 25:11174. https:\/\/doi.org\/10.3390\/ijms252011174","journal-title":"Int J Mol Sci"},{"key":"864_CR5","doi-asserted-by":"publisher","first-page":"362","DOI":"10.1016\/j.phytochem.2005.11.016","volume":"67","author":"HJ Laure","year":"2006","unstructured":"Laure HJ, Fa\u00e7a VM, Izumi C (2006) Low molecular weight squash trypsin inhibitors from Sechium edule seeds. Phytochemistry 67:362\u2013370. https:\/\/doi.org\/10.1016\/j.phytochem.2005.11.016","journal-title":"Phytochemistry"},{"key":"864_CR6","doi-asserted-by":"publisher","first-page":"305","DOI":"10.1007\/s10930-023-10116-6","volume":"42","author":"AKK Sawetaji","year":"2023","unstructured":"Sawetaji AKK (2023) A non-competitive serpin-like thrombin inhibitor isolated from Moringa oleifera exhibit a high affinity for thrombin. Protein J 42:305\u2013315. https:\/\/doi.org\/10.1007\/s10930-023-10116-6","journal-title":"Protein J"},{"key":"864_CR7","doi-asserted-by":"publisher","first-page":"883","DOI":"10.1111\/j.1600-0625.2009.00862.x","volume":"18","author":"R Zhao","year":"2009","unstructured":"Zhao R, Bruning E, Rossetti D (2009) Extracts from Glycine max (soybean) induce elastin synthesis and inhibit elastase activity. Exp Dermatol 18:883\u2013886. https:\/\/doi.org\/10.1111\/j.1600-0625.2009.00862.x","journal-title":"Exp Dermatol"},{"key":"864_CR8","doi-asserted-by":"publisher","DOI":"10.3389\/fnut.2022.854882","volume":"9","author":"Y Xu","year":"2022","unstructured":"Xu Y, Chen G, Guo M (2022) Potential anti-aging components from Moringa oleifera leaves explored by affinity ultrafiltration with multiple drug targets. Front Nutr 9:854882. https:\/\/doi.org\/10.3389\/fnut.2022.854882","journal-title":"Front Nutr"},{"key":"864_CR9","doi-asserted-by":"publisher","DOI":"10.3390\/foods11233787","volume":"11","author":"OL Pop","year":"2022","unstructured":"Pop OL, Kerezsi AD, Ciont Nagy C (2022) A comprehensive review of Moringa oleifera bioactive compounds\u2014cytotoxicity evaluation and their encapsulation. Foods 11:3787. https:\/\/doi.org\/10.3390\/foods11233787","journal-title":"Foods"},{"key":"864_CR10","doi-asserted-by":"publisher","first-page":"4268","DOI":"10.1007\/s13197-017-2898-8","volume":"54","author":"NG Gonz\u00e1lez Garza","year":"2017","unstructured":"Gonz\u00e1lez Garza NG, Chuc Koyoc JA, Torres Castillo JA (2017) Biofunctional properties of bioactive peptide fractions from protein isolates of moringa seed (Moringa oleifera). J Food Sci Technol 54:4268\u20134276. https:\/\/doi.org\/10.1007\/s13197-017-2898-8","journal-title":"J Food Sci Technol"},{"key":"864_CR11","first-page":"9","volume-title":"Plant proteomics: methods and protocols","author":"M Faurobert","year":"2007","unstructured":"Faurobert M, Pelpoir E, Cha\u00efb J (2007) Phenol extraction of proteins for proteomic studies of recalcitrant plant tissues. In: Thiellement H, Zivy M, Damerval C, M\u00e9chin V (eds) Plant proteomics: methods and protocols. Humana Press, Totowa, NJ, pp 9\u201314"},{"key":"864_CR12","doi-asserted-by":"publisher","DOI":"10.21769\/BioProtoc.2966","volume":"8","author":"T Zav\u0159el","year":"2018","unstructured":"Zav\u0159el T, O\u010den\u00e1\u0161ov\u00e1 P, Sinetova MA, \u010cerven\u00fd J (2018) Determination of storage (starch\/glycogen) and total saccharides content in algae and cyanobacteria by a phenol-sulfuric acid method. Bio-Protoc 8:e2966. https:\/\/doi.org\/10.21769\/BioProtoc.2966","journal-title":"Bio-Protoc"},{"key":"864_CR13","doi-asserted-by":"publisher","first-page":"875","DOI":"10.1038\/nprot.2007.102","volume":"2","author":"EA Ainsworth","year":"2007","unstructured":"Ainsworth EA, Gillespie KM (2007) Estimation of total phenolic content and other oxidation substrates in plant tissues using Folin-Ciocalteu reagent. Nat Protoc 2:875\u2013877. https:\/\/doi.org\/10.1038\/nprot.2007.102","journal-title":"Nat Protoc"},{"key":"864_CR14","doi-asserted-by":"publisher","DOI":"10.1007\/978-0-387-46312-4","volume-title":"Principles of fluorescence spectroscopy","author":"JR Lakowicz","year":"2006","unstructured":"Lakowicz JR (2006) Principles of fluorescence spectroscopy. Springer, US, Boston, MA"},{"key":"864_CR15","doi-asserted-by":"publisher","first-page":"16","DOI":"10.1038\/nprot.2006.4","volume":"1","author":"H Sch\u00e4gger","year":"2006","unstructured":"Sch\u00e4gger H (2006) Tricine\u2013SDS-PAGE. Nat Protoc 1:16\u201322. https:\/\/doi.org\/10.1038\/nprot.2006.4","journal-title":"Nat Protoc"},{"key":"864_CR16","doi-asserted-by":"publisher","DOI":"10.21769\/BioProtoc.3258","volume":"9","author":"H Wang","year":"2019","unstructured":"Wang H, He M, Willard B, Wu Q (2019) Cross-linking, immunoprecipitation and proteomic analysis to identify interacting proteins in cultured cells. Bio-Protoc 9:e3258. https:\/\/doi.org\/10.21769\/BioProtoc.3258","journal-title":"Bio-Protoc"},{"key":"864_CR17","doi-asserted-by":"publisher","first-page":"1531","DOI":"10.1016\/j.ijbiomac.2022.09.259","volume":"222","author":"X Wang","year":"2022","unstructured":"Wang X, Ai X, Zhu Z (2022) Pancreatic lipase inhibitory effects of peptides derived from sesame proteins: in silico and in vitro analyses. Int J Biol Macromol 222:1531\u20131537. https:\/\/doi.org\/10.1016\/j.ijbiomac.2022.09.259","journal-title":"Int J Biol Macromol"},{"key":"864_CR18","doi-asserted-by":"publisher","DOI":"10.3390\/ijms20235978","volume":"20","author":"P Minkiewicz","year":"2019","unstructured":"Minkiewicz P, Iwaniak A, Darewicz M (2019) BIOPEP-UWM database of bioactive peptides: current opportunities. Int J Mol Sci 20:5978. https:\/\/doi.org\/10.3390\/ijms20235978","journal-title":"Int J Mol Sci"},{"key":"864_CR19","doi-asserted-by":"publisher","first-page":"W443","DOI":"10.1093\/nar\/gky357","volume":"46","author":"P Zhou","year":"2018","unstructured":"Zhou P, Jin B, Li H, Huang SY (2018) HPEPDOCK: a web server for blind peptide-protein docking based on a hierarchical algorithm. Nucleic Acids Res 46:W443\u2013W450. https:\/\/doi.org\/10.1093\/nar\/gky357","journal-title":"Nucleic Acids Res"},{"key":"864_CR20","doi-asserted-by":"publisher","first-page":"1067","DOI":"10.1007\/s10822-021-00420-7","volume":"35","author":"JE Hern\u00e1ndez Gonz\u00e1lez","year":"2021","unstructured":"Hern\u00e1ndez Gonz\u00e1lez JE, Salas-Sarduy E, Hern\u00e1ndez Alvarez L (2021) In silico identification of noncompetitive inhibitors targeting an uncharacterized allosteric site of Falcipain-2. J Comput Aided Mol Des 35:1067\u20131079. https:\/\/doi.org\/10.1007\/s10822-021-00420-7","journal-title":"J Comput Aided Mol Des"},{"key":"864_CR21","doi-asserted-by":"publisher","first-page":"455","DOI":"10.1002\/jcc.21334","volume":"31","author":"O Trott","year":"2010","unstructured":"Trott O, Olson AJ (2010) AutoDock Vina: improving the speed and accuracy of docking with a new scoring function, efficient optimization, and multithreading. J Comput Chem 31:455\u2013461. https:\/\/doi.org\/10.1002\/jcc.21334","journal-title":"J Comput Chem"},{"key":"864_CR22","doi-asserted-by":"publisher","first-page":"107","DOI":"10.1007\/978-1-0716-3794-4_11","volume-title":"Methods Mol Biol","author":"P Kope\u0107","year":"2024","unstructured":"Kope\u0107 P, Krzewska M, P\u0142a\u017cek A (2024) Phenol-based protein extraction method for plant proteomic studies. Methods Mol Biol, vol 2791. Humana, New York, NY, pp 107\u2013111. https:\/\/doi.org\/10.1007\/978-1-0716-3794-4_11"},{"key":"864_CR23","doi-asserted-by":"publisher","first-page":"193","DOI":"10.1021\/jf3034978","volume":"61","author":"MR Sandoval-Oliveros","year":"2013","unstructured":"Sandoval-Oliveros MR, Paredes-L\u00f3pez O (2013) Isolation and characterization of proteins from chia seeds (Salvia hispanica L.). J Agric Food Chem 61:193\u2013201. https:\/\/doi.org\/10.1021\/jf3034978","journal-title":"J Agric Food Chem"},{"key":"864_CR24","doi-asserted-by":"publisher","DOI":"10.3390\/separations8120231","volume":"8","author":"A Givonetti","year":"2021","unstructured":"Givonetti A, Cattaneo C, Cavaletto M (2021) What you extract is what you get: different methods of protein extraction from hemp seeds. Separations 8:231. https:\/\/doi.org\/10.3390\/separations8120231","journal-title":"Separations"},{"key":"864_CR25","doi-asserted-by":"publisher","DOI":"10.3390\/foods10061235","volume":"10","author":"C Bueno-D\u00edaz","year":"2021","unstructured":"Bueno-D\u00edaz C, Mart\u00edn-Pedraza L, Parr\u00f3n J (2021) Characterization of relevant biomarkers for the diagnosis of food allergies: an overview of the 2S albumin family. Foods 10:1235. https:\/\/doi.org\/10.3390\/foods10061235","journal-title":"Foods"},{"key":"864_CR26","doi-asserted-by":"publisher","first-page":"4638","DOI":"10.1016\/j.ijbiomac.2020.09.049","volume":"164","author":"PFN Souza","year":"2020","unstructured":"Souza PFN (2020) The forgotten 2S albumin proteins: importance, structure, and biotechnological application in agriculture and human health. Int J Biol Macromol 164:4638\u20134649. https:\/\/doi.org\/10.1016\/j.ijbiomac.2020.09.049","journal-title":"Int J Biol Macromol"},{"key":"864_CR27","doi-asserted-by":"publisher","DOI":"10.1371\/journal.pone.0119871","volume":"10","author":"JEC Freire","year":"2015","unstructured":"Freire JEC, Vasconcelos IM, Moreno FBMB (2015) Mo-CBP3, an antifungal chitin-binding protein from Moringa oleifera seeds, is a member of the 2S albumin family. PLoS ONE 10:e0119871. https:\/\/doi.org\/10.1371\/journal.pone.0119871","journal-title":"PLoS ONE"},{"key":"864_CR28","doi-asserted-by":"publisher","DOI":"10.1038\/srep39401","volume":"6","author":"S Loo","year":"2016","unstructured":"Loo S, Kam A, Xiao T (2016) Identification and characterization of roseltide, a knottin-type neutrophil elastase inhibitor derived from Hibiscus sabdariffa. Sci Rep 6:39401. https:\/\/doi.org\/10.1038\/srep39401","journal-title":"Sci Rep"},{"key":"864_CR29","doi-asserted-by":"publisher","DOI":"10.1016\/j.lwt.2020.109776","volume":"131","author":"BJ Muhialdin","year":"2020","unstructured":"Muhialdin BJ, Abdul Rani NF, Meor Hussin AS (2020) Identification of antioxidant and antibacterial activities for the bioactive peptides generated from bitter beans (Parkia speciosa) via boiling and fermentation processes. LWT 131:109776. https:\/\/doi.org\/10.1016\/j.lwt.2020.109776","journal-title":"LWT"},{"key":"864_CR30","doi-asserted-by":"publisher","first-page":"633","DOI":"10.1007\/978-1-61779-821-4_58","volume-title":"Protein electrophoresis: methods and protocols","author":"BT Kurien","year":"2012","unstructured":"Kurien BT, Scofield RH (2012) Common artifacts and mistakes made in electrophoresis. In: Kurien BT, Scofield RH (eds) Protein electrophoresis: methods and protocols. Humana Press, Totowa, NJ, pp 633\u2013640"},{"key":"864_CR31","doi-asserted-by":"publisher","first-page":"680","DOI":"10.1590\/1516-4446-2021-2245","volume":"43","author":"C Crapanzano","year":"2021","unstructured":"Crapanzano C, Laurenzi PF, Amendola C, Casolaro I (2021) Clinical perspective on antipsychotic receptor binding affinities. Braz J Psychiatry 43:680\u2013681. https:\/\/doi.org\/10.1590\/1516-4446-2021-2245","journal-title":"Braz J Psychiatry"},{"key":"864_CR32","doi-asserted-by":"publisher","DOI":"10.3390\/ijms25042429","volume":"25","author":"P Goettig","year":"2024","unstructured":"Goettig P, Chen X, Harris JM (2024) Correlation of experimental and calculated inhibition constants of protease inhibitor complexes. Int J Mol Sci 25:2429. https:\/\/doi.org\/10.3390\/ijms25042429","journal-title":"Int J Mol Sci"},{"key":"864_CR33","doi-asserted-by":"publisher","first-page":"86","DOI":"10.1016\/j.biochi.2020.11.014","volume":"181","author":"ML Reytor Gonzalez","year":"2021","unstructured":"Reytor Gonzalez ML, Alonso-Del-Rivero M (2021) Reviewing the experimental and mathematical factors involved in tight binding inhibitors Ki values determination: the bi-functional protease inhibitor SmCI as a test model. Biochimie 181:86\u201395. https:\/\/doi.org\/10.1016\/j.biochi.2020.11.014","journal-title":"Biochimie"},{"key":"864_CR34","doi-asserted-by":"publisher","first-page":"39","DOI":"10.12793\/tcp.2018.26.1.39","volume":"26","author":"YS Cho","year":"2018","unstructured":"Cho YS, Lim HS (2018) Comparison of various estimation methods for the parameters of Michaelis-Menten equation based on in vitro elimination kinetic simulation data. Transl Clin Pharmacol 26:39\u201347. https:\/\/doi.org\/10.12793\/tcp.2018.26.1.39","journal-title":"Transl Clin Pharmacol"},{"key":"864_CR35","doi-asserted-by":"publisher","first-page":"267","DOI":"10.1146\/annurev-biochem-060410-105819","volume":"82","author":"SF Martin","year":"2013","unstructured":"Martin SF, Clements JH (2013) Correlating structure and energetics in protein-ligand interactions: paradigms and paradoxes. Annu Rev Biochem 82:267\u2013293. https:\/\/doi.org\/10.1146\/annurev-biochem-060410-105819","journal-title":"Annu Rev Biochem"},{"key":"864_CR36","doi-asserted-by":"publisher","first-page":"1791","DOI":"10.3390\/ijms16011791","volume":"16","author":"NA Patil","year":"2015","unstructured":"Patil NA, Tailhades J, Hughes RA (2015) Cellular disulfide bond formation in bioactive peptides and proteins. Int J Mol Sci 16:1791\u20131805. https:\/\/doi.org\/10.3390\/ijms16011791","journal-title":"Int J Mol Sci"},{"key":"864_CR37","doi-asserted-by":"publisher","first-page":"12510","DOI":"10.1039\/D2FO02223K","volume":"13","author":"J Rivera-Jim\u00e9nez","year":"2022","unstructured":"Rivera-Jim\u00e9nez J, Berraquero-Garc\u00eda C, P\u00e9rez-G\u00e1lvez R (2022) Peptides and protein hydrolysates exhibiting anti-inflammatory activity: sources, structural features and modulation mechanisms. Food Funct 13:12510\u201312540. https:\/\/doi.org\/10.1039\/D2FO02223K","journal-title":"Food Funct"},{"key":"864_CR38","doi-asserted-by":"publisher","first-page":"455","DOI":"10.1007\/s00251-012-0599-z","volume":"64","author":"LM Sollid","year":"2012","unstructured":"Sollid LM, Qiao SW, Anderson RP (2012) Nomenclature and listing of celiac disease relevant gluten T-cell epitopes restricted by HLA-DQ molecules. Immunogenetics 64:455\u2013460. https:\/\/doi.org\/10.1007\/s00251-012-0599-z","journal-title":"Immunogenetics"},{"key":"864_CR39","doi-asserted-by":"publisher","first-page":"4266","DOI":"10.1016\/j.bmcl.2010.04.135","volume":"20","author":"HS Seo","year":"2010","unstructured":"Seo HS, Kwak SY, Lee YS (2010) Antioxidative activities of histidine containing caffeic acid-dipeptides. Bioorg Med Chem Lett 20:4266\u20134272. https:\/\/doi.org\/10.1016\/j.bmcl.2010.04.135","journal-title":"Bioorg Med Chem Lett"},{"key":"864_CR40","doi-asserted-by":"publisher","first-page":"147","DOI":"10.2174\/1389203716666150102110817","volume":"16","author":"A Vitali","year":"2015","unstructured":"Vitali A (2015) Proline-rich peptides: Multifunctional bioactive molecules as new potential therapeutic drugs. Curr Protein Pept Sci 16:147\u2013162. https:\/\/doi.org\/10.2174\/1389203716666150102110817","journal-title":"Curr Protein Pept Sci"},{"key":"864_CR41","doi-asserted-by":"publisher","first-page":"79","DOI":"10.1093\/jb\/mvn144","volume":"145","author":"K Takano","year":"2009","unstructured":"Takano K, Higashi R, Okada J (2009) Proline effect on the thermostability and slow unfolding of a hyperthermophilic protein. J Biochem 145:79\u201385. https:\/\/doi.org\/10.1093\/jb\/mvn144","journal-title":"J Biochem"},{"key":"864_CR42","doi-asserted-by":"publisher","first-page":"466","DOI":"10.1016\/j.jmb.2012.01.030","volume":"421","author":"R Wetzel","year":"2012","unstructured":"Wetzel R (2012) Physical chemistry of polyglutamine: Intriguing tales of a monotonous sequence. J Mol Biol 421:466\u2013490. https:\/\/doi.org\/10.1016\/j.jmb.2012.01.030","journal-title":"J Mol Biol"},{"key":"864_CR43","doi-asserted-by":"publisher","first-page":"36","DOI":"10.1186\/s43088-021-00117-8","volume":"10","author":"A Nath","year":"2021","unstructured":"Nath A, Kumer A, Zaben F, Khan MW (2021) Investigating the binding affinity, molecular dynamics, and ADMET properties of 2,3-dihydrobenzofuran derivatives as an inhibitor of fungi, bacteria, and virus protein. Beni-Suef Univ J Basic Appl Sci 10:36. https:\/\/doi.org\/10.1186\/s43088-021-00117-8","journal-title":"Beni-Suef Univ J Basic Appl Sci"},{"key":"864_CR44","doi-asserted-by":"publisher","DOI":"10.1016\/j.fochms.2022.100139","volume":"5","author":"Y Xiong","year":"2022","unstructured":"Xiong Y, Peng P, Chen SJ (2022) Preparation, identification, and molecular docking of novel elastase inhibitory peptide from walnut (Juglans regia L.) meal. Food Chem Mol Sci 5:100139. https:\/\/doi.org\/10.1016\/j.fochms.2022.100139","journal-title":"Food Chem Mol Sci"},{"key":"864_CR45","doi-asserted-by":"publisher","first-page":"1299","DOI":"10.1039\/C2MD20090B","volume":"3","author":"SD Lucas","year":"2012","unstructured":"Lucas SD, Gon\u00e7alves LM, Cardote TAF (2012) Structure based virtual screening for discovery of novel human neutrophil elastase inhibitors. Med Chem Commun 3:1299\u20131304. https:\/\/doi.org\/10.1039\/C2MD20090B","journal-title":"Med Chem Commun"},{"key":"864_CR46","doi-asserted-by":"publisher","first-page":"11570","DOI":"10.1021\/bi960900l","volume":"35","author":"M Tsunemi","year":"1996","unstructured":"Tsunemi M, Matsuura Y, Sakakibara S, Katsube Y (1996) Crystal structure of an elastase-specific inhibitor elafin complexed with porcine pancreatic elastase determined at 1.9 \u00c5 resolution. Biochemistry 35:11570\u201311576. https:\/\/doi.org\/10.1021\/bi960900l","journal-title":"Biochemistry"},{"key":"864_CR47","doi-asserted-by":"publisher","DOI":"10.1371\/journal.pone.0137787","volume":"10","author":"JE Hern\u00e1ndez Gonz\u00e1lez","year":"2015","unstructured":"Hern\u00e1ndez Gonz\u00e1lez JE, Garc\u00eda-Fern\u00e1ndez R, Valiente PA (2015) Polar desolvation and position 226 of pancreatic and neutrophil elastases are crucial to their affinity for the Kunitz-type inhibitors ShPI-1 and ShPI-1\/K13L. PLoS ONE 10:e0137787. https:\/\/doi.org\/10.1371\/journal.pone.0137787","journal-title":"PLoS ONE"},{"key":"864_CR48","doi-asserted-by":"publisher","first-page":"241","DOI":"10.1016\/j.bbrc.2003.09.203","volume":"311","author":"CI Cagliari","year":"2003","unstructured":"Cagliari CI, Caroli FPD, Nakahata AM (2003) Action of Bauhinia bauhinioides synthetic peptides on serine proteinases. Biochem Biophys Res Commun 311:241\u2013245. https:\/\/doi.org\/10.1016\/j.bbrc.2003.09.203","journal-title":"Biochem Biophys Res Commun"},{"key":"864_CR49","doi-asserted-by":"publisher","first-page":"2881","DOI":"10.1016\/j.lfs.2004.10.053","volume":"76","author":"JMSLL Fook","year":"2005","unstructured":"Fook JMSLL, Macedo LLP, Moura GEDD (2005) A serine proteinase inhibitor isolated from Tamarindus indica seeds and its effects on the release of human neutrophil elastase. Life Sci 76:2881\u20132891. https:\/\/doi.org\/10.1016\/j.lfs.2004.10.053","journal-title":"Life Sci"},{"key":"864_CR50","doi-asserted-by":"publisher","first-page":"4927","DOI":"10.1021\/jm0004087","volume":"43","author":"K Ohmoto","year":"2000","unstructured":"Ohmoto K, Yamamoto T, Horiuchi T (2000) Design and synthesis of new orally active nonpeptidic inhibitors of human neutrophil elastase. J Med Chem 43:4927\u20134929. https:\/\/doi.org\/10.1021\/jm0004087","journal-title":"J Med Chem"},{"key":"864_CR51","doi-asserted-by":"publisher","first-page":"808","DOI":"10.1107\/S1744309105026047","volume":"61","author":"T Kinoshita","year":"2005","unstructured":"Kinoshita T, Kitatani T, Warizaya M, Tada T (2005) Structure of the complex of porcine pancreatic elastase with a trimacrocyclic peptide inhibitor FR901451. Acta Crystallogr F Struct Biol Cryst Commun 61:808\u2013811. https:\/\/doi.org\/10.1107\/S1744309105026047","journal-title":"Acta Crystallogr F Struct Biol Cryst Commun"},{"key":"864_CR52","doi-asserted-by":"publisher","first-page":"79","DOI":"10.1016\/j.cytogfr.2015.12.001","volume":"28","author":"M Majchrzak-Gorecka","year":"2016","unstructured":"Majchrzak-Gorecka M, Majewski P, Grygier B (2016) Secretory leukocyte protease inhibitor (SLPI), a multifunctional protein in the host defense response. Cytokine Growth Factor Rev 28:79\u201393. https:\/\/doi.org\/10.1016\/j.cytogfr.2015.12.001","journal-title":"Cytokine Growth Factor Rev"},{"key":"864_CR53","doi-asserted-by":"publisher","DOI":"10.3389\/fchem.2024.1382954","volume":"12","author":"J Brango-Vanegas","year":"2024","unstructured":"Brango-Vanegas J, Leite ML, Macedo MLR (2024) Capping motifs in antimicrobial peptides and their relevance for improved biological activities. Front Chem 12:1382954. https:\/\/doi.org\/10.3389\/fchem.2024.1382954","journal-title":"Front Chem"}],"container-title":["Journal of Computer-Aided Molecular Design"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/link.springer.com\/content\/pdf\/10.1007\/s10822-026-00864-9.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/link.springer.com\/article\/10.1007\/s10822-026-00864-9","content-type":"text\/html","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/link.springer.com\/content\/pdf\/10.1007\/s10822-026-00864-9.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2026,6,23]],"date-time":"2026-06-23T10:38:11Z","timestamp":1782211091000},"score":1,"resource":{"primary":{"URL":"https:\/\/link.springer.com\/10.1007\/s10822-026-00864-9"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2026,6,23]]},"references-count":53,"journal-issue":{"issue":"1","published-online":{"date-parts":[[2026,12]]}},"alternative-id":["864"],"URL":"https:\/\/doi.org\/10.1007\/s10822-026-00864-9","relation":{},"ISSN":["1573-4951"],"issn-type":[{"value":"1573-4951","type":"electronic"}],"subject":[],"published":{"date-parts":[[2026,6,23]]},"assertion":[{"value":"3 March 2026","order":1,"name":"received","label":"Received","group":{"name":"ArticleHistory","label":"Article History"}},{"value":"10 June 2026","order":2,"name":"accepted","label":"Accepted","group":{"name":"ArticleHistory","label":"Article History"}},{"value":"23 June 2026","order":3,"name":"first_online","label":"First Online","group":{"name":"ArticleHistory","label":"Article History"}},{"order":1,"name":"Ethics","group":{"name":"EthicsHeading","label":"Declarations"}},{"value":"The authors declare no conflicts of interest.","order":2,"name":"Ethics","group":{"name":"EthicsHeading","label":"Conflict of interest"}},{"value":"This article does not contain any studies with human or living animal subjects.","order":3,"name":"Ethics","group":{"name":"EthicsHeading","label":"Ethical approval"}}],"article-number":"157"}}