{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2025,12,4]],"date-time":"2025-12-04T06:59:31Z","timestamp":1764831571062,"version":"3.46.0"},"reference-count":67,"publisher":"MDPI AG","issue":"23","license":[{"start":{"date-parts":[[2025,12,1]],"date-time":"2025-12-01T00:00:00Z","timestamp":1764547200000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"DOI":"10.13039\/501100003141","name":"Consejo Nacional de Ciencia y Tecnolog\u00eda M\u00e9xico","doi-asserted-by":"crossref","award":["132376"],"award-info":[{"award-number":["132376"]}],"id":[{"id":"10.13039\/501100003141","id-type":"DOI","asserted-by":"crossref"}]},{"name":"Fondo Sectorial de Investigaci\u00f3n para la Educaci\u00f3n M\u00e9xico","award":["A1-S-17041"],"award-info":[{"award-number":["A1-S-17041"]}]},{"name":"Universidad Aut\u00f3noma de Nuevo Le\u00f3n M\u00e9xico"}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["Molecules"],"abstract":"<jats:p>The emergence of SARS-CoV-2 and its rapid global spread underscores the urgent need for novel therapeutic strategies. This study investigates the antiviral potential of Allium sativum (garlic) extracts against SARS-CoV-2, focusing on disruption of the spike protein\u2019s receptor-binding domain (RBD) interaction with angiotensin-converting enzyme 2 (ACE2), a critical step in viral entry. Two garlic cultivars (Tigre and Ferm\u00edn) were processed via oven-drying or freeze-drying, followed by maceration with CH2Cl2\/MeOH (1:1) and fractionation with liquid\u2013liquid partition. ELISA immunoassays revealed that freeze-dried Tigre (TL) extracts had the highest inhibitory activity (42.16% at 0.1 \u00b5g\/mL), with its aqueous fraction achieving 57.26% inhibition at 0.01 \u00b5g\/mL. Chemical profiling via GC-MS found sulfur and other types of compounds. Molecular docking identified three garlic TL-derived aqueous fraction compounds with strong binding affinities (\u0394G = \u22127.5 to \u22126.9 kcal\/mol) to the RBD-ACE2 interface. Furthermore, ADME in silico analysis highlighted one of them (L17) as the main candidate, having high gastrointestinal absorption, blood\u2013brain barrier permeability, and compliance with drug-likeness criteria. These findings underscore garlic-derived compounds as promising inhibitors of SARS-CoV-2 entry, calling for further preclinical validation. The study integrates experimental and computational approaches to advance natural product-based antiviral discovery, emphasizing the need for standardized formulations to address therapeutic variability across viral variants.<\/jats:p>","DOI":"10.3390\/molecules30234616","type":"journal-article","created":{"date-parts":[[2025,12,3]],"date-time":"2025-12-03T16:47:37Z","timestamp":1764780457000},"page":"4616","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":0,"title":["Garlic-Derived Phytochemical Candidates Predicted to Disrupt SARS-CoV-2 RBD\u2013ACE2 Binding and Inhibit Viral Entry"],"prefix":"10.3390","volume":"30","author":[{"ORCID":"https:\/\/orcid.org\/0009-0007-2705-2168","authenticated-orcid":false,"given":"Martha Susana","family":"Garc\u00eda-Delgado","sequence":"first","affiliation":[{"name":"Biomolecular Diversity Laboratory, Centro de Investigaci\u00f3n y de Estudios Avanzados del Instituto Polit\u00e9cnico Nacional Unidad Monterrey, V\u00eda del Conocimiento 201, PIIT, Apodaca 66600, Nuevo Le\u00f3n, Mexico"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-1279-7697","authenticated-orcid":false,"given":"Aldo Fernando","family":"Herrera-Rodulfo","sequence":"additional","affiliation":[{"name":"Biomolecular Diversity Laboratory, Centro de Investigaci\u00f3n y de Estudios Avanzados del Instituto Polit\u00e9cnico Nacional Unidad Monterrey, V\u00eda del Conocimiento 201, PIIT, Apodaca 66600, Nuevo Le\u00f3n, Mexico"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0009-0009-2044-581X","authenticated-orcid":false,"given":"Karen Y.","family":"Reyes-Melo","sequence":"additional","affiliation":[{"name":"Facultad de Ciencias Qu\u00edmicas, Universidad Aut\u00f3noma de Nuevo Le\u00f3n, Avenida Universidad s\/n, Ciudad Universitaria, San Nicol\u00e1s de los Garza 66455, Nuevo Le\u00f3n, Mexico"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Ashly","family":"Mohan","sequence":"additional","affiliation":[{"name":"Facultad de Ciencias Qu\u00edmicas, Universidad Aut\u00f3noma de Nuevo Le\u00f3n, Avenida Universidad s\/n, Ciudad Universitaria, San Nicol\u00e1s de los Garza 66455, Nuevo Le\u00f3n, Mexico"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Fernando","family":"G\u00f3ngora-Rivera","sequence":"additional","affiliation":[{"name":"Facultad de Medicina, Universidad Aut\u00f3noma de Nuevo Le\u00f3n, Av. Dr. Jos\u00e9 Eleuterio Gonz\u00e1lez 235, Mitras Centro, Monterrey 64460, Nuevo Le\u00f3n, Mexico"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Jes\u00fas Andr\u00e9s","family":"Pedroza-Flores","sequence":"additional","affiliation":[{"name":"Facultad de Agronom\u00eda, Universidad Aut\u00f3noma de Nuevo Le\u00f3n, Francisco Villa S\/N, Col. Exhacienda El Canad\u00e1, General Escobedo 66050, Nuevo Le\u00f3n, Mexico"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Alma D.","family":"Paz-Gonz\u00e1lez","sequence":"additional","affiliation":[{"name":"Laboratorio de Biotecnolog\u00eda Farmac\u00e9utica, Centro de Biotecnolog\u00eda Gen\u00f3mica, Instituto Polit\u00e9cnico Nacional, Reynosa 88710, Tamaulipas, Mexico"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-9842-4167","authenticated-orcid":false,"given":"Gildardo","family":"Rivera","sequence":"additional","affiliation":[{"name":"Laboratorio de Biotecnolog\u00eda Farmac\u00e9utica, Centro de Biotecnolog\u00eda Gen\u00f3mica, Instituto Polit\u00e9cnico Nacional, Reynosa 88710, Tamaulipas, Mexico"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-8179-7231","authenticated-orcid":false,"given":"Mar\u00eda del Rayo","family":"Camacho-Corona","sequence":"additional","affiliation":[{"name":"Facultad de Ciencias Qu\u00edmicas, Universidad Aut\u00f3noma de Nuevo Le\u00f3n, Avenida Universidad s\/n, Ciudad Universitaria, San Nicol\u00e1s de los Garza 66455, Nuevo Le\u00f3n, Mexico"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-0060-6486","authenticated-orcid":false,"given":"Mauricio","family":"Carrillo-Tripp","sequence":"additional","affiliation":[{"name":"Biomolecular Diversity Laboratory, Centro de Investigaci\u00f3n y de Estudios Avanzados del Instituto Polit\u00e9cnico Nacional Unidad Monterrey, V\u00eda del Conocimiento 201, PIIT, Apodaca 66600, Nuevo Le\u00f3n, Mexico"}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"1968","published-online":{"date-parts":[[2025,12,1]]},"reference":[{"key":"ref_1","unstructured":"(2025, November 19). 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