{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,2,25]],"date-time":"2026-02-25T17:19:46Z","timestamp":1772039986089,"version":"3.50.1"},"reference-count":63,"publisher":"MDPI AG","issue":"11","license":[{"start":{"date-parts":[[2023,5,24]],"date-time":"2023-05-24T00:00:00Z","timestamp":1684886400000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"name":"BIODEX-SA company"}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["Molecules"],"abstract":"<jats:p>Essential oils (Eos) have demonstrated antiviral activity, but their toxicity can hinder their use as therapeutic agents. Recently, some essential oil components have been used within safe levels of acceptable daily intake limits without causing toxicity. The \u201cImmunoDefender,\u201d a novel antiviral compound made from a well-known mixture of essential oils, is considered highly effective in treating SARS-CoV-2 infections. The components and doses were chosen based on existing information about their structure and toxicity. Blocking the main protease (Mpro) of SARS-CoV-2 with high affinity and capacity is critical for inhibiting the virus\u2019s pathogenesis and transmission. In silico studies were conducted to examine the molecular interactions between the main essential oil components in \u201cImmunoDefender\u201d and SARS-CoV-2 Mpro. The screening results showed that six key components of ImmunoDefender formed stable complexes with Mpro via its active catalytic site with binding energies ranging from \u22128.75 to \u221210.30 kcal\/mol, respectively for Cinnamtannin B1, Cinnamtannin B2, Pavetannin C1, Syzyginin B, Procyanidin C1, and Tenuifolin. Furthermore, three essential oil bioactive inhibitors, Cinnamtannin B1, Cinnamtannin B2, and Pavetannin C, had significant ability to bind to the allosteric site of the main protease with binding energies of \u221211.12, \u221210.74, and \u221210.79 kcal\/mol; these results suggest that these essential oil bioactive compounds may play a role in preventing the attachment of the translated polyprotein to Mpro, inhibiting the virus\u2019s pathogenesis and transmission. These components also had drug-like characteristics similar to approved and effective drugs, suggesting that further pre-clinical and clinical studies are needed to confirm the generated in silico outcomes.<\/jats:p>","DOI":"10.3390\/molecules28114296","type":"journal-article","created":{"date-parts":[[2023,5,25]],"date-time":"2023-05-25T02:30:06Z","timestamp":1684981806000},"page":"4296","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":4,"title":["Docking-Based Evidence for the Potential of ImmunoDefender: A Novel Formulated Essential Oil Blend Incorporating Synergistic Antiviral Bioactive Compounds as Promising Mpro Inhibitors against SARS-CoV-2"],"prefix":"10.3390","volume":"28","author":[{"ORCID":"https:\/\/orcid.org\/0009-0008-2117-8154","authenticated-orcid":false,"given":"Ayoub","family":"Ksouri","sequence":"first","affiliation":[{"name":"Laboratoire des Biomol\u00e9cules, Venins et Applications Th\u00e9ranostiques, Institut Pasteur de Tunis, Universit\u00e9 Tunis El Manar, 13 Place Pasteur, BP74, Tunis 1002, Tunisia"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Anis","family":"Klouz","sequence":"additional","affiliation":[{"name":"Facult\u00e9 de M\u00e9decine de Tunis, Universit\u00e9 Tunis El Manar, 15 Rue Djebel Lakhdhar, La Rabta, Tunis 1007, Tunisia"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-3147-245X","authenticated-orcid":false,"given":"Balkiss","family":"Bouhaouala-Zahar","sequence":"additional","affiliation":[{"name":"Laboratoire des Biomol\u00e9cules, Venins et Applications Th\u00e9ranostiques, Institut Pasteur de Tunis, Universit\u00e9 Tunis El Manar, 13 Place Pasteur, BP74, Tunis 1002, Tunisia"},{"name":"Facult\u00e9 de M\u00e9decine de Tunis, Universit\u00e9 Tunis El Manar, 15 Rue Djebel Lakhdhar, La Rabta, Tunis 1007, Tunisia"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Fathi","family":"Moussa","sequence":"additional","affiliation":[{"name":"Institute of Physical Chemistry, CNRS\u2014UMR 8000, University Paris\u2014Saclay, Rue Noetzlin, 91190 Gif-sur-Yvette, France"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Mounir","family":"Bezzarga","sequence":"additional","affiliation":[{"name":"Laboratoire de Mod\u00e9lisation Math\u00e9matique, Facult\u00e9 des Sciences de Tunis, Universit\u00e9 Tunis El Manar, Analyse Harmonique et Th\u00e9orie du Potentiel, Campus Universitaire, Tunis 1068, Tunisia"},{"name":"Institut Pr\u00e9paratoire aux Etudes d\u2019Ing\u00e9nieurs de Tunis, Universit\u00e9 de Tunis, Tunis 1068, Tunisia"}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"1968","published-online":{"date-parts":[[2023,5,24]]},"reference":[{"key":"ref_1","doi-asserted-by":"crossref","unstructured":"World Health Organization (2020). 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