{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2025,10,10]],"date-time":"2025-10-10T01:27:19Z","timestamp":1760059639520,"version":"build-2065373602"},"reference-count":47,"publisher":"MDPI AG","issue":"7","license":[{"start":{"date-parts":[[2025,6,26]],"date-time":"2025-06-26T00:00:00Z","timestamp":1750896000000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"name":"Basic Science Research Program through the National Research Foundation of Korea (NRF)","award":["RS-2023-00276023","NRF-2021R1I1A306005711"],"award-info":[{"award-number":["RS-2023-00276023","NRF-2021R1I1A306005711"]}]},{"name":"Ministry of Education","award":["RS-2023-00276023","NRF-2021R1I1A306005711"],"award-info":[{"award-number":["RS-2023-00276023","NRF-2021R1I1A306005711"]}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["Marine Drugs"],"abstract":"<jats:p>The venom of Nemopilema nomurai jellyfish represents a promising source of bioactive compounds with potential pharmacological applications. In our previous work, we identified two novel angiotensin-converting enzyme (ACE)-inhibitory peptides\u2014IVGRPLANG (896.48 Da) and IGDEPRHQYL (1227.65 Da)\u2014isolated from N. nomurai venom hydrolysates via papain digestion. In this study, we conducted a detailed biochemical and computational characterization of these peptides. The IC50 values were determined to be 23.81 \u00b5M for IVGRPLANG and 5.68 \u00b5M for IGDEPRHQYL. Kinetic analysis using Lineweaver\u2013Burk plots revealed that both peptides act as competitive ACE inhibitors, with calculated inhibition constants (Ki) of 51.38 \u00b5M and 5.45 \u00b5M, respectively. To assess the structural stability of the ACE\u2013peptide complexes, molecular dynamics simulations were performed. Root mean square deviation (RMSD) and root mean square fluctuation (RMSF) analyses provided insights into complex stability, while interaction fraction analysis elucidated key bond types and residue\u2013ligand contacts involved in binding. Furthermore, a network pharmacology approach was employed to predict therapeutic targets within the renin\u2013angiotensin\u2013aldosterone system (RAAS). Eleven target proteins were identified: IVGRPLANG was associated with REN, ACE, CTSB, CTSS, and AGTR2; IGDEPRHQYL was linked to REN, AGT, AGTR1, AGTR2, KNG1, and BDKR2. Molecular docking analyses using HADDOCK software (version 2.4) were conducted for all targets to evaluate binding affinities, providing further insight into the peptides\u2019 therapeutic potential.<\/jats:p>","DOI":"10.3390\/md23070267","type":"journal-article","created":{"date-parts":[[2025,6,26]],"date-time":"2025-06-26T11:15:23Z","timestamp":1750936523000},"page":"267","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":0,"title":["Characterization of Novel ACE-Inhibitory Peptides from Nemopilema nomurai Jellyfish Venom Hydrolysate: In Vitro and In Silico Approaches"],"prefix":"10.3390","volume":"23","author":[{"given":"Ramachandran Loganathan Mohan","family":"Prakash","sequence":"first","affiliation":[{"name":"College of Veterinary Medicine, Gyeongsang National University, Jinju 52828, Republic of Korea"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Deva Asirvatham","family":"Ravi","sequence":"additional","affiliation":[{"name":"College of Veterinary Medicine, Gyeongsang National University, Jinju 52828, Republic of Korea"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-7228-3340","authenticated-orcid":false,"given":"Du Hyeon","family":"Hwang","sequence":"additional","affiliation":[{"name":"College of Veterinary Medicine, Gyeongsang National University, Jinju 52828, Republic of Korea"},{"name":"Institute of Animal Medicine, Gyeongsang National University, Jinju 52828, Republic of Korea"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-5114-5096","authenticated-orcid":false,"given":"Changkeun","family":"Kang","sequence":"additional","affiliation":[{"name":"College of Veterinary Medicine, Gyeongsang National University, Jinju 52828, Republic of Korea"},{"name":"Institute of Animal Medicine, Gyeongsang National University, Jinju 52828, Republic of Korea"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-3356-3072","authenticated-orcid":false,"given":"Euikyung","family":"Kim","sequence":"additional","affiliation":[{"name":"College of Veterinary Medicine, Gyeongsang National University, Jinju 52828, Republic of Korea"},{"name":"Institute of Animal Medicine, Gyeongsang National University, Jinju 52828, Republic of Korea"}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"1968","published-online":{"date-parts":[[2025,6,26]]},"reference":[{"key":"ref_1","unstructured":"World Health Organization (2023). 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