{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,3,9]],"date-time":"2026-03-09T18:05:01Z","timestamp":1773079501738,"version":"3.50.1"},"reference-count":56,"publisher":"MDPI AG","issue":"5","license":[{"start":{"date-parts":[[2025,5,7]],"date-time":"2025-05-07T00:00:00Z","timestamp":1746576000000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["Computation"],"abstract":"<jats:p>Kapakahines A\u2013G are natural products isolated from the marine sponge Carteriospongia sp., characterized by complex molecular architectures composed of fused rings and diverse functional groups. Preliminary studies have indicated that some of these peptides may exhibit cytotoxic and antitumor activities, which has prompted interest in further exploring their chemical and pharmacokinetic properties. Computational chemistry\u2014particularly Conceptual Density Functional Theory (CDFT)-based Computational Peptidology (CP)\u2014offers a valuable framework for investigating such compounds. In this study, the CDFT-CP approach is applied to analyze the structural and electronic properties of Kapakahines A\u2013G. Alongside the calculation of global and local reactivity descriptors, predicted ADMET (Absorption, Distribution, Metabolism, Excretion, and Toxicity) profiles and pharmacokinetic parameters, including pKa and LogP, are evaluated. The integrated computational analysis provides insights into the stability, reactivity, and potential drug-like behavior of these marine-derived cyclopeptides and contributes to the theoretical groundwork for future studies aimed at optimizing their bioactivity and safety profiles.<\/jats:p>","DOI":"10.3390\/computation13050111","type":"journal-article","created":{"date-parts":[[2025,5,7]],"date-time":"2025-05-07T08:20:53Z","timestamp":1746606053000},"page":"111","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":3,"title":["Exploring the Chemical and Pharmaceutical Potential of Kapakahines A\u2013G Using Conceptual Density Functional Theory-Based Computational Peptidology"],"prefix":"10.3390","volume":"13","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-4836-233X","authenticated-orcid":false,"given":"Norma","family":"Flores-Holgu\u00edn","sequence":"first","affiliation":[{"name":"Laboratorio Virtual NANOCOSMOS, Departamento de Medio Ambiente y Energ\u00eda, Centro de Investigaci\u00f3n en Materiales Avanzados, Miguel de Cervantes 120, Chihuahua 31136, Mexico"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-2562-9975","authenticated-orcid":false,"given":"Juan","family":"Frau","sequence":"additional","affiliation":[{"name":"Departament de Qu\u00edmica, Universitat de les Illes Balears, Cra. Valldemossa Km. 7.5, Illes Balears, E-07122 Palma de Mallorca, Spain"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-9583-4256","authenticated-orcid":false,"given":"Daniel","family":"Glossman-Mitnik","sequence":"additional","affiliation":[{"name":"Laboratorio Virtual NANOCOSMOS, Departamento de Medio Ambiente y Energ\u00eda, Centro de Investigaci\u00f3n en Materiales Avanzados, Miguel de Cervantes 120, Chihuahua 31136, Mexico"}]}],"member":"1968","published-online":{"date-parts":[[2025,5,7]]},"reference":[{"key":"ref_1","doi-asserted-by":"crossref","unstructured":"Agrawal, S., Adholeya, A., and Deshmukh, S.K. (2016). The Pharmacological Potential of Non-ribosomal Peptides from Marine Sponge and Tunicates. Front. 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