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In the present study, a series of ten novel pyrrole-containing hydrazide\u2013hydrazones was synthesized. The structures of the newly obtained compounds were characterized by IR spectrophotometry, 1H-NMR, and 13C-NMR spectroscopy, while their purity was confirmed by mass spectrometry and melting point determination. The antioxidant activity of the synthesized compounds was evaluated in vitro using ABTS, DPPH, FRAP, and a commercial Antioxidant Assay Kit (CS0790). Their neurotoxicity and neuroprotective effects were subsequently assessed in rat brain subcellular fractions. Two of the tested compounds, VV4 and VV6, exhibited the most pronounced antioxidant and neuroprotective effects, along with the lowest levels of neurotoxicity. The key pharmacokinetic parameters of the most active compounds were predicted in silico, and their stability and reactivity were subsequently evaluated using DFT analysis.<\/jats:p>","DOI":"10.3390\/antiox15060666","type":"journal-article","created":{"date-parts":[[2026,5,25]],"date-time":"2026-05-25T15:05:08Z","timestamp":1779721508000},"page":"666","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":0,"title":["Novel Pyrrole-Based Hydrazide\u2013Hydrazones: Synthesis, In Vitro Evaluation of Antioxidant and Neuroprotective Activity, In Silico ADME, and DFT Studies"],"prefix":"10.3390","volume":"15","author":[{"given":"Valentin","family":"Karatchobanov","sequence":"first","affiliation":[{"name":"Department of Pharmaceutical Chemistry, Faculty of Pharmacy, Medical University\u2014Sofia, 2 Dunav Str., 1000 Sofia, Bulgaria"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-5885-7213","authenticated-orcid":false,"given":"Emilio","family":"Mateev","sequence":"additional","affiliation":[{"name":"Department of Pharmaceutical Chemistry, Faculty of Pharmacy, Medical University\u2014Sofia, 2 Dunav Str., 1000 Sofia, Bulgaria"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-6221-5002","authenticated-orcid":false,"given":"Iva","family":"Valkova","sequence":"additional","affiliation":[{"name":"Department of Chemistry, Faculty of Pharmacy, Medical University\u2014Sofia, 2 Dunav Str., 1000 Sofia, Bulgaria"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Magdalena","family":"Kondeva-Burdina","sequence":"additional","affiliation":[{"name":"Department of Pharmacology, Pharmacotherapy and Toxicology, Faculty of Pharmacy, Medical University\u2014Sofia, 2 Dunav Str., 1000 Sofia, Bulgaria"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-4752-5002","authenticated-orcid":false,"given":"Maya","family":"Georgieva","sequence":"additional","affiliation":[{"name":"Department of Pharmaceutical Chemistry, Faculty of Pharmacy, Medical University\u2014Sofia, 2 Dunav Str., 1000 Sofia, Bulgaria"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"1968","published-online":{"date-parts":[[2026,5,25]]},"reference":[{"key":"ref_1","doi-asserted-by":"crossref","first-page":"437","DOI":"10.3390\/oxygen2040030","article-title":"RONS and Oxidative Stress: An Overview of Basic Concepts","volume":"2","year":"2022","journal-title":"Oxygen"},{"key":"ref_2","doi-asserted-by":"crossref","first-page":"120718","DOI":"10.1016\/j.atmosenv.2024.120718","article-title":"Theoretical study of the reaction of organic peroxyl radicals with alkenes and their accretion products involved in the atmospheric nucleation","volume":"334","author":"Dong","year":"2024","journal-title":"Atmos. 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