{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,7,30]],"date-time":"2026-07-30T14:17:45Z","timestamp":1785421065756,"version":"3.56.0"},"reference-count":46,"publisher":"MDPI AG","issue":"12","license":[{"start":{"date-parts":[[2026,6,14]],"date-time":"2026-06-14T00:00:00Z","timestamp":1781395200000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"DOI":"10.13039\/501100004004","name":"University of Trento","doi-asserted-by":"crossref","id":[{"id":"10.13039\/501100004004","id-type":"DOI","asserted-by":"crossref"}]},{"id":[{"id":"https:\/\/ror.org\/05trd4x28","id-type":"ROR","asserted-by":"publisher"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["Molecules"],"abstract":"<jats:p>Metronidazole is an antibiotic used to treat Helicobacter pylori, a bacterium responsible for chronic infections in humans that cause gastric inflammation, ulcers, and cancer. However, its long-term administration is limited by toxicity and increased resistance. In the search for more effective agents against H. pylori infection, molecular hybridization has now been applied to the synthesis of the new compound 3. Its structure connects the metronidazole moiety to pectolinarigenin, the latter obtained by acid hydrolysis of glycosylated flavonoids isolated from the plant Linaria reflexa Desf. The NOE effect supported the C-7 functionalization of 3, as evidenced by the energy-minimized DFT-calculated structure. The new molecule enriches the chemical space of known metronidazole\u2013flavonoid analogs, among which the genistein derivative 2 was reported as the most active in inhibiting bacterial strains. The computational analysis of 2 and 3 compared with metronidazole as the reference has provided favorable data for both Absorption, Distribution, Metabolism, and Excretion (ADME) predictions and the probability of anti-H. pylori activity, besides rising docking evaluation on three specific targets and dynamics simulation as inhibitors of the flavodoxin enzyme. The results are promising for further in-depth biological investigation.<\/jats:p>","DOI":"10.3390\/molecules31122089","type":"journal-article","created":{"date-parts":[[2026,6,15]],"date-time":"2026-06-15T03:01:27Z","timestamp":1781492487000},"page":"2089","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":0,"title":["Synthesis and In Silico Study of Pectolinarigenin\u2013Metronidazole Hybrid Molecule as Anti-Helicobacter pylori"],"prefix":"10.3390","volume":"31","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-6144-7274","authenticated-orcid":false,"given":"Zeyneb","family":"Benramdane","sequence":"first","affiliation":[{"name":"Laboratory of Bioorganic Chemistry, Department of Physics, University of Trento, 38123 Trento, Italy"},{"name":"Inorganic Materials Laboratory, Chemistry Department, Faculty of Sciences, University of M\u2019Sila, Bordj Bou Arreridj road, M\u2019Sila 28000, Algeria"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Matteo","family":"Michelotti","sequence":"additional","affiliation":[{"name":"Laboratory of Bioorganic Chemistry, Department of Physics, University of Trento, 38123 Trento, Italy"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Thamere","family":"Cheriet","sequence":"additional","affiliation":[{"name":"Unit\u00e9 de VALORISATION des Ressources Naturelles, Mol\u00e9cules Bioactives et Analyse Physicochimiques et Biologiques (VARENBIOMOL), Universit\u00e9 des Fr\u00e8res Mentouri, Constantine 25017, Algeria"},{"name":"Laboratoire de G\u00e9nie Biologique, Valorisation et Innovation des Produits Agroalimentaires, Institut des Sciences Techniques et Appliqu\u00e9es-ISTA-Ain M\u2019lila, Universit\u00e9 Larbi Ben M\u2019hidi, Oum El-Bouaghi 04000, Algeria"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0009-0000-2460-3015","authenticated-orcid":false,"given":"Andrea","family":"Defant","sequence":"additional","affiliation":[{"name":"Independent Researcher, 38121 Trento, Italy"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-0297-3685","authenticated-orcid":false,"given":"Ines","family":"Mancini","sequence":"additional","affiliation":[{"name":"Laboratory of Bioorganic Chemistry, Department of Physics, University of Trento, 38123 Trento, Italy"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"1968","published-online":{"date-parts":[[2026,6,14]]},"reference":[{"key":"ref_1","doi-asserted-by":"crossref","first-page":"1372","DOI":"10.1053\/j.gastro.2018.07.007","article-title":"Prevalence of Antibiotic Resistance in Helicobacter pylori: A Systematic Review and Meta-analysis in World Health Organization Regions","volume":"155","author":"Savoldi","year":"2018","journal-title":"Gastroenterology"},{"key":"ref_2","doi-asserted-by":"crossref","first-page":"e13103","DOI":"10.1111\/hel.13103","article-title":"Global Primary Antibiotic Resistance Rate of Helicobacter pylori in Recent 10 years: A Systematic Review and Meta-Analysis","volume":"29","author":"Yu","year":"2024","journal-title":"Helicobacter"},{"key":"ref_3","doi-asserted-by":"crossref","first-page":"2355","DOI":"10.1016\/j.radcr.2025.02.042","article-title":"A rare clinical presentation of metronidazole-induced dysarthria: A Case report with literature review","volume":"20","author":"Arpan","year":"2025","journal-title":"Radiol. 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