Dual Anticancer and Antimicrobial Activity of Novel Salicylal Carbothioamide Metal Complexes: Synthesis, Spectroscopic Characterization, and Molecular Docking Insights

Dual Anticancer and Antimicrobial Activity of Novel Salicylal Carbothioamide Metal Complexes: Synthesis, Spectroscopic Characterization, and Molecular Docking Insights | Research Square window.SnipcartSettings = { analytics: { enabled: false } }; (function() { var accessVector = localStorage.getItem('access_vector') || ''; window.dataLayer = window.dataLayer || []; if (accessVector) { window.dataLayer.push({ user: { profile: { profileInfo: { snid: accessVector } } } }); } })(); (function(w,d,s,l,i){w[l]=w[l]||[];w[l].push({'gtm.start':new Date().getTime(),event:'gtm.js'});var f=d.getElementsByTagName(s)[0],j=d.createElement(s),dl=l!='dataLayer'?'&l='+l:'';j.async=true;j.src='https://www.googletagmanager.com/gtm.js?id='+i+dl;f.parentNode.insertBefore(j,f);})(window,document,'script','dataLayer','GTM-K279D39R'); Browse Preprints In Review Journals COVID-19 Preprints AJE Video Bytes Research Tools Research Promotion AJE Professional Editing AJE Rubriq About Preprint Platform In Review Editorial Policies Our Team Advisory Board Help Center Sign In Submit a Preprint Cite Share Download PDF Article Dual Anticancer and Antimicrobial Activity of Novel Salicylal Carbothioamide Metal Complexes: Synthesis, Spectroscopic Characterization, and Molecular Docking Insights Sherin A. M. Ali, Heba S. Taher, Ahmed Z. Ibrahim, Mostafa A. A. Mahmoud This is a preprint; it has not been peer reviewed by a journal. https://doi.org/ 10.21203/rs.3.rs-7168690/v1 This work is licensed under a CC BY 4.0 License Status: Posted Version 1 posted You are reading this latest preprint version Abstract A novel salicylal carbothioamide ligand was synthesized and used to prepare a series of transition metal complexes with Co(II), Ni(II), Cu(II), Mn(II), and Zn(II) in 1:1 and 1:2 metal-to-ligand stoichiometries. The synthesized complexes were fully characterized by elemental analysis, FT-IR, UV-Vis, molar conductivity, magnetic susceptibility, and thermogravimetric analysis (TGA). Selected compounds were further analyzed via ¹H NMR, and their proposed coordination modes were supported by spectroscopic shifts and thermal stability profiles. The biological activity of the compounds was evaluated via antimicrobial and cytotoxicity assays. Complexes AR4 and AK3 exhibited potent cytotoxicity against MCF-7 breast cancer cells, with IC₅₀ values of 55.26 µM and 62.17 µM, respectively, showing enhanced activity compared to the free ligand (147.63 µM). Antibacterial assays revealed moderate to good inhibition against Gram-positive and Gram-negative strains. Molecular docking studies were performed against the cancer-associated protein TRPM7 (PDB ID: 8W2L), revealing favorable binding energies and interactions that support the observed in vitro activity. The integration of spectroscopic characterization, thermal analysis, docking, and biological screening supports the potential of these carbothioamide-based metal complexes as promising anticancer and antimicrobial agents. Biological sciences/Biochemistry Biological sciences/Cancer Biological sciences/Chemical biology Physical sciences/Chemistry Biological sciences/Computational biology and bioinformatics Biological sciences/Drug discovery Biological sciences/Microbiology Metal complexes salicylal carbothioamide anticancer antimicrobial activity molecular docking Thiosemicarbazone derivatives Full Text Additional Declarations No competing interests reported. Supplementary Files Tables.docx Figures.docx Cite Share Download PDF Status: Posted Version 1 posted You are reading this latest preprint version Research Square lets you share your work early, gain feedback from the community, and start making changes to your manuscript prior to peer review in a journal. As a division of Research Square Company, we’re committed to making research communication faster, fairer, and more useful. We do this by developing innovative software and high quality services for the global research community. Our growing team is made up of researchers and industry professionals working together to solve the most critical problems facing scientific publishing. Also discoverable on Platform About Our Team In Review Editorial Policies Advisory Board Help Center Resources Author Services Accessibility API Access RSS feed Manage Cookie Preferences © Research Square 2026 | ISSN 2693-5015 (online) Privacy Policy Terms of Service Do Not Sell My Personal Information {"props":{"pageProps":{"initialData":{"identity":"rs-7168690","acceptedTermsAndConditions":true,"allowDirectSubmit":true,"archivedVersions":[],"articleType":"Article","associatedPublications":[],"authors":[{"id":492921309,"identity":"cb2a8b81-5cfc-4ecd-a53a-089560be64bb","order_by":0,"name":"Sherin A. M. Ali","email":"","orcid":"","institution":"Suez Canal University","correspondingAuthor":false,"prefix":"","firstName":"Sherin","middleName":"A. 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The synthesized complexes were fully characterized by elemental analysis, FT-IR, UV-Vis, molar conductivity, magnetic susceptibility, and thermogravimetric analysis (TGA). Selected compounds were further analyzed via \u0026sup1;H NMR, and their proposed coordination modes were supported by spectroscopic shifts and thermal stability profiles.\u003c/p\u003e\u003cp\u003eThe biological activity of the compounds was evaluated via antimicrobial and cytotoxicity assays. Complexes AR4 and AK3 exhibited potent cytotoxicity against MCF-7 breast cancer cells, with IC₅₀ values of 55.26 \u0026micro;M and 62.17 \u0026micro;M, respectively, showing enhanced activity compared to the free ligand (147.63 \u0026micro;M). Antibacterial assays revealed moderate to good inhibition against Gram-positive and Gram-negative strains. Molecular docking studies were performed against the cancer-associated protein TRPM7 (PDB ID: 8W2L), revealing favorable binding energies and interactions that support the observed in vitro activity.\u003c/p\u003e\u003cp\u003eThe integration of spectroscopic characterization, thermal analysis, docking, and biological screening supports the potential of these carbothioamide-based metal complexes as promising anticancer and antimicrobial agents.\u003c/p\u003e","manuscriptTitle":"Dual Anticancer and Antimicrobial Activity of Novel Salicylal Carbothioamide Metal Complexes: Synthesis, Spectroscopic Characterization, and Molecular Docking Insights","msid":"","msnumber":"","nonDraftVersions":[{"code":1,"date":"2025-07-31 16:35:16","doi":"10.21203/rs.3.rs-7168690/v1","editorialEvents":[{"type":"communityComments","content":0}],"status":"published","journal":{"display":true,"email":"[email protected]","identity":"researchsquare","isNatureJournal":false,"hasQc":true,"allowDirectSubmit":true,"externalIdentity":"","sideBox":"","snPcode":"","submissionUrl":"/submission","title":"Research Square","twitterHandle":"researchsquare","acdcEnabled":true,"dfaEnabled":false,"editorialSystem":"","reportingPortfolio":"","inReviewEnabled":false,"inReviewRevisionsEnabled":true}}],"origin":"","ownerIdentity":"560f82ac-546a-435b-bce8-07705b41e698","owner":[],"postedDate":"July 31st, 2025","published":true,"recentEditorialEvents":[],"rejectedJournal":[],"revision":"","amendment":"","status":"posted","subjectAreas":[{"id":52339668,"name":"Biological sciences/Biochemistry"},{"id":52339669,"name":"Biological sciences/Cancer"},{"id":52339670,"name":"Biological sciences/Chemical biology"},{"id":52339671,"name":"Physical sciences/Chemistry"},{"id":52339672,"name":"Biological sciences/Computational biology and bioinformatics"},{"id":52339673,"name":"Biological sciences/Drug discovery"},{"id":52339674,"name":"Biological sciences/Microbiology"}],"tags":[],"updatedAt":"2025-11-04T16:23:55+00:00","versionOfRecord":[],"versionCreatedAt":"2025-07-31 16:35:16","video":"","vorDoi":"","vorDoiUrl":"","workflowStages":[]},"version":"v1","identity":"rs-7168690","journalConfig":"researchsquare"},"__N_SSP":true},"page":"/article/[identity]/[[...version]]","query":{"redirect":"/article/rs-7168690","identity":"rs-7168690","version":["v1"]},"buildId":"8U1c8b4HqxoKbykW_rLl7","isFallback":false,"isExperimentalCompile":false,"dynamicIds":[84888],"gssp":true,"scriptLoader":[]}