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The present study investigated <jats:italic>in\u2005vitro<\/jats:italic> and predicted <jats:italic>in silico<\/jats:italic> the antibacterial, antifungal, and antiviral properties of thymol and carvacrol, and assessed their safety. The performed microbiological assays against <jats:italic>Pseudomonas aeruginosa<\/jats:italic>, <jats:italic>Escherichia coli<\/jats:italic>, <jats:italic>Salmonella enterica<\/jats:italic> Typhimurium revealed that the minimal inhibitory concentration values ranged from (0.078 to 0.312\u2005mg\/mL) and the minimal fungicidal concentration against <jats:italic>Candida albicans<\/jats:italic> was 0.625\u2005mg\/mL. Molecular docking simulations, stipulated that these compounds could inhibit bacterial replication and transcription functions by targeting DNA and RNA polymerases receptors with docking scores varying between (\u22125.1 to \u22126.9\u2005kcal\/mol). Studied hydroxylated monoterpenes could hinder <jats:italic>C. albicans<\/jats:italic> growth by impeding lanosterol 14\u03b1\u2010demethylase enzyme and showed a (\u0394G=\u22126.2 and \u22126.3\u2005kcal\/mol). Computational studies revealed that thymol and carvacrol could target the SARS\u2010Cov\u20102 spike protein of the Omicron variant RBD domain. Molecular dynamics simulations disclosed that these compounds have a stable dynamic behavior over 100\u2005ns as compared to remdesivir. Chemo\u2010computational toxicity prediction using Protox\u2005II webserver indicated that thymol and carvacrol could be safely and effectively used as drug candidates to tackle bacterial, fungal, and viral infections as compared to chemical medication.<\/jats:p>","DOI":"10.1002\/cbdv.202301575","type":"journal-article","created":{"date-parts":[[2023,12,20]],"date-time":"2023-12-20T12:12:05Z","timestamp":1703074325000},"update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":14,"title":["Combined <i>in\u2005vitro\/in silico<\/i> approaches, molecular dynamics simulations and safety assessment of the multifunctional properties of thymol and carvacrol: A comparative insight"],"prefix":"10.1002","volume":"21","author":[{"given":"Sarra","family":"Akermi","sequence":"first","affiliation":[{"name":"Laboratory of Microbial and Enzymatic Biotechnologies and Biomolecules. Center of Biotechnology of Sfax (CBS) University of Sfax  Road of Sidi Mansour Km 6, P.O. Box 1177 Sfax 3018, Sfax- Tunisia \u00a0"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-8839-7377","authenticated-orcid":false,"given":"Slim","family":"Smaoui","sequence":"additional","affiliation":[{"name":"Laboratory of Microbial and Enzymatic Biotechnologies and Biomolecules. Center of Biotechnology of Sfax (CBS) University of Sfax  Road of Sidi Mansour Km 6, P.O. Box 1177 Sfax 3018, Sfax- Tunisia \u00a0"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Moufida","family":"Chaari","sequence":"additional","affiliation":[{"name":"Laboratory of Microbial and Enzymatic Biotechnologies and Biomolecules. Center of Biotechnology of Sfax (CBS) University of Sfax  Road of Sidi Mansour Km 6, P.O. 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