{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,2,13]],"date-time":"2026-02-13T10:16:17Z","timestamp":1770977777250,"version":"3.50.1"},"reference-count":36,"publisher":"MDPI AG","issue":"4","license":[{"start":{"date-parts":[[2021,2,10]],"date-time":"2021-02-10T00:00:00Z","timestamp":1612915200000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["Molecules"],"abstract":"<jats:p>Currently, SARS-CoV-2 (severe acute respiratory syndrome coronavirus 2) has infected people among all countries and is a pandemic as declared by the World Health Organization (WHO). SARS-CoVID-2 main protease is one of the therapeutic drug targets that has been shown to reduce virus replication, and its high-resolution 3D structures in complex with inhibitors have been solved. Previously, we had demonstrated the potential of natural compounds such as serine protease inhibitors eventually leading us to hypothesize that FDA-approved marine drugs have the potential to inhibit the biological activity of SARS-CoV-2 main protease. Initially, field-template and structure\u2013activity atlas models were constructed to understand and explain the molecular features responsible for SARS-CoVID-2 main protease inhibitors, which revealed that Eribulin Mesylate, Plitidepsin, and Trabectedin possess similar characteristics related to SARS-CoVID-2 main protease inhibitors. Later, protein\u2013ligand interactions are studied using ensemble molecular-docking simulations that revealed that marine drugs bind at the active site of the main protease. The three-dimensional reference interaction site model (3D-RISM) studies show that marine drugs displace water molecules at the active site, and interactions observed are favorable. These computational studies eventually paved an interest in further in vitro studies. Finally, these findings are new and indeed provide insights into the role of FDA-approved marine drugs, which are already in clinical use for cancer treatment as a potential alternative to prevent and treat infected people with SARS-CoV-2.<\/jats:p>","DOI":"10.3390\/molecules26040936","type":"journal-article","created":{"date-parts":[[2021,2,12]],"date-time":"2021-02-12T16:12:10Z","timestamp":1613146330000},"page":"936","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":20,"title":["Field-Template, QSAR, Ensemble Molecular Docking, and 3D-RISM Solvation Studies Expose Potential of FDA-Approved Marine Drugs as SARS-CoVID-2 Main Protease Inhibitors"],"prefix":"10.3390","volume":"26","author":[{"ORCID":"https:\/\/orcid.org\/0000-0001-8706-5488","authenticated-orcid":false,"given":"Poonam","family":"Kalhotra","sequence":"first","affiliation":[{"name":"Departamento de Biof\u00edsica, Escuela Nacional de Ciencias Biol\u00f3gicas, Instituto Polit\u00e9cnico Nacional, Prolongaci\u00f3n de Carpio y Plan de Ayala S\/N, Col. Santo Tom\u00e1s, Ciudad de M\u00e9xico 11340, CP, Mexico"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-9032-0360","authenticated-orcid":false,"given":"Veera C. S. R.","family":"Chittepu","sequence":"additional","affiliation":[{"name":"Departamento de Ingenier\u00eda Bioqu\u00edmica, Escuela Nacional de Ciencias Biol\u00f3gicas, Instituto Politecnico Nacional, Av. Wilfrido Massieu S\/N, Col. Unidad Profesional Adolfo L\u00f3pez Mateos, Zacatenco, Ciudad de M\u00e9xico 07738, CP, Mexico"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-6685-1639","authenticated-orcid":false,"given":"Guillermo","family":"Osorio-Revilla","sequence":"additional","affiliation":[{"name":"Departamento de Ingenier\u00eda Bioqu\u00edmica, Escuela Nacional de Ciencias Biol\u00f3gicas, Instituto Politecnico Nacional, Av. Wilfrido Massieu S\/N, Col. Unidad Profesional Adolfo L\u00f3pez Mateos, Zacatenco, Ciudad de M\u00e9xico 07738, CP, Mexico"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-9587-9091","authenticated-orcid":false,"given":"Tzayhri","family":"Gallardo-Velazquez","sequence":"additional","affiliation":[{"name":"Departamento de Biof\u00edsica, Escuela Nacional de Ciencias Biol\u00f3gicas, Instituto Polit\u00e9cnico Nacional, Prolongaci\u00f3n de Carpio y Plan de Ayala S\/N, Col. Santo Tom\u00e1s, Ciudad de M\u00e9xico 11340, CP, Mexico"}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"1968","published-online":{"date-parts":[[2021,2,10]]},"reference":[{"key":"ref_1","doi-asserted-by":"crossref","first-page":"91","DOI":"10.1016\/j.jare.2020.03.005","article-title":"COVID-19 infection: Origin, transmission, and characteristics of human coronaviruses","volume":"24","author":"Shereen","year":"2020","journal-title":"J. Adv. 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