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In this study, a novel octapeptide containing the RGD sequence was rationally designed to explore its potential interaction with integrins. The peptide was functionalized with a malonic moiety to enhance its binding capabilities and potential bioactivity. Conformational and physicochemical properties were evaluated using DFT-PBEh-3c calculations. Molecular docking studies revealed favorable interactions with the integrin \u03b1\n                    <jats:sub>5<\/jats:sub>\n                    \u03b2\n                    <jats:sub>1<\/jats:sub>\n                    , including coordination with the Mg\u00b2\u207a ion at the active site. The peptide was successfully synthesized via Fmoc-based solid-phase peptide synthesis (SPPS) and fully characterized by NMR, IR, MS, and RP-HPLC.\n                  <\/jats:p>","DOI":"10.1007\/s00726-025-03480-3","type":"journal-article","created":{"date-parts":[[2025,11,20]],"date-time":"2025-11-20T07:38:05Z","timestamp":1763624285000},"update-policy":"https:\/\/doi.org\/10.1007\/springer_crossmark_policy","source":"Crossref","is-referenced-by-count":1,"title":["Novel octapeptide containing the RGD sequence as a potential anti-SARS-CoV-2 agent: design, synthesis, and theoretical studies"],"prefix":"10.1007","volume":"57","author":[{"given":"Reiner","family":"Lemos","sequence":"first","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Orlando","family":"Ortiz","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Luis","family":"Almagro","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Kamil","family":"Makowski","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Hortensia","family":"Rodr\u00edguez","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Fernando","family":"Albericio","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Margarita","family":"Su\u00e1rez","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"297","published-online":{"date-parts":[[2025,11,20]]},"reference":[{"key":"3480_CR1","doi-asserted-by":"publisher","first-page":"e68723","DOI":"10.1371\/journal.pone.0068723","volume":"8","author":"A Atzori","year":"2013","unstructured":"Atzori A, Baker AE, Chiu M, Bryce RA, Bonnet P (2013) Effect of sequence and stereochemistry reversal on p53 peptide mimicry. 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