{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,6,6]],"date-time":"2026-06-06T20:55:18Z","timestamp":1780779318360,"version":"3.54.1"},"reference-count":66,"publisher":"MDPI AG","issue":"10","license":[{"start":{"date-parts":[[2022,5,14]],"date-time":"2022-05-14T00:00:00Z","timestamp":1652486400000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"name":"Sapienza Universit\u00e0 di Roma","award":["RM120172A92B25D8"],"award-info":[{"award-number":["RM120172A92B25D8"]}]},{"name":"Sapienza Universit\u00e0 di Roma","award":["730872"],"award-info":[{"award-number":["730872"]}]},{"name":"Sapienza Universit\u00e0 di Roma","award":["731077"],"award-info":[{"award-number":["731077"]}]},{"name":"CALIPSOPlus","award":["RM120172A92B25D8"],"award-info":[{"award-number":["RM120172A92B25D8"]}]},{"name":"CALIPSOPlus","award":["730872"],"award-info":[{"award-number":["730872"]}]},{"name":"CALIPSOPlus","award":["731077"],"award-info":[{"award-number":["731077"]}]},{"name":"EU_FT-ICR_MS","award":["RM120172A92B25D8"],"award-info":[{"award-number":["RM120172A92B25D8"]}]},{"name":"EU_FT-ICR_MS","award":["730872"],"award-info":[{"award-number":["730872"]}]},{"name":"EU_FT-ICR_MS","award":["731077"],"award-info":[{"award-number":["731077"]}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["Molecules"],"abstract":"<jats:p>The sulfonamide\u2013zinc ion interaction, performing a key role in various biological contexts, is the focus of the present study, with the aim of elucidating ligation motifs in zinc complexes of sulfa drugs, namely sulfadiazine (SDZ) and sulfathiazole (STZ), in a perturbation-free environment. To this end, an approach is exploited based on mass spectrometry coupled with infrared multiple photon dissociation (IRMPD) spectroscopy backed by quantum chemical calculations. IR spectra of Zn(H2O+SDZ\u2212H)+ and Zn(H2O+STZ\u2212H)+ ions are consistent with a three-coordinate zinc complex, where ZnOH+ binds to the uncharged sulfonamide via N(heterocycle) and O(sulfonyl) donor atoms. Alternative prototropic isomers Zn(OH2)(SDZ\u2212H)+ and Zn(OH2)(STZ\u2212H)+ lie 63 and 26 kJ mol\u22121 higher in free energy, respectively, relative to the ground state Zn(OH)(SDZ)+ and Zn(OH)(STZ)+ species and do not contribute to any significant extent in the sampled population.<\/jats:p>","DOI":"10.3390\/molecules27103144","type":"journal-article","created":{"date-parts":[[2022,5,14]],"date-time":"2022-05-14T09:27:56Z","timestamp":1652520476000},"page":"3144","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":6,"title":["Ligation Motifs in Zinc-Bound Sulfonamide Drugs Assayed by IR Ion Spectroscopy"],"prefix":"10.3390","volume":"27","author":[{"ORCID":"https:\/\/orcid.org\/0000-0001-8064-3492","authenticated-orcid":false,"given":"Davide","family":"Corinti","sequence":"first","affiliation":[{"name":"Dipartimento di Chimica e Tecnologie del Farmaco, Sapienza Universit\u00e0 di Roma, P.le A. Moro 5, I-00185 Roma, Italy"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-1585-7061","authenticated-orcid":false,"given":"Barbara","family":"Chiavarino","sequence":"additional","affiliation":[{"name":"Dipartimento di Chimica e Tecnologie del Farmaco, Sapienza Universit\u00e0 di Roma, P.le A. Moro 5, I-00185 Roma, Italy"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Philippe","family":"Maitre","sequence":"additional","affiliation":[{"name":"Institut de Chimie Physique, UMR8000, CNRS, Universit\u00e9 Paris-Saclay, 91405 Orsay, France"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-0991-5034","authenticated-orcid":false,"given":"Maria Elisa","family":"Crestoni","sequence":"additional","affiliation":[{"name":"Dipartimento di Chimica e Tecnologie del Farmaco, Sapienza Universit\u00e0 di Roma, P.le A. Moro 5, I-00185 Roma, Italy"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-6312-5738","authenticated-orcid":false,"given":"Simonetta","family":"Fornarini","sequence":"additional","affiliation":[{"name":"Dipartimento di Chimica e Tecnologie del Farmaco, Sapienza Universit\u00e0 di Roma, P.le A. Moro 5, I-00185 Roma, Italy"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"1968","published-online":{"date-parts":[[2022,5,14]]},"reference":[{"key":"ref_1","doi-asserted-by":"crossref","unstructured":"Christensen, S.B. (2021). Drugs that changed society: History and current status of the early antibiotics: Salvarsan, sulfonamides, and \u03b2-lactams. 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