{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,7,8]],"date-time":"2026-07-08T06:18:17Z","timestamp":1783491497585,"version":"3.55.0"},"reference-count":35,"publisher":"Frontiers Media SA","license":[{"start":{"date-parts":[[2026,7,8]],"date-time":"2026-07-08T00:00:00Z","timestamp":1783468800000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"content-domain":{"domain":["frontiersin.org"],"crossmark-restriction":true},"short-container-title":["Front. Chem."],"abstract":"<jats:sec>\n                    <jats:title>Introduction<\/jats:title>\n                    <jats:p>This study reports the synthesis, structural characterization, and antibacterial evaluation of 5-(3-nitrophenyl)-1,3,4-thiadiazol-2-amine (NPTA), a commercially available thiadiazole derivative with potential antimicrobial activity.<\/jats:p>\n                  <\/jats:sec>\n                  <jats:sec>\n                    <jats:title>Methods<\/jats:title>\n                    <jats:p>\n                      NPTA was synthesized through a green, one-pot condensation reaction between thiosemicarbazide and 3-nitrobenzoic acid in absolute ethanol, affording a pale-yellow crystalline solid with a melting point of 110 \u00b0C\u2013112 \u00b0C. The compound was characterized using Fourier-transform infrared (FTIR) and nuclear magnetic resonance (NMR) spectroscopy, confirming its structure.\n                      <jats:italic>In vitro<\/jats:italic>\n                      antibacterial assays,\n                      <jats:italic>in silico<\/jats:italic>\n                      ADMET and toxicity profiling, molecular docking, frontier molecular orbital (FMO) analysis, and 200 ns molecular dynamics simulations were performed.\n                    <\/jats:p>\n                  <\/jats:sec>\n                  <jats:sec>\n                    <jats:title>Results<\/jats:title>\n                    <jats:p>\n                      <jats:italic>In vitro<\/jats:italic>\n                      antibacterial assays revealed significant activity against\n                      <jats:italic>Klebsiella pneumoniae<\/jats:italic>\n                      ATCC 13883,\n                      <jats:italic>Acinetobacter baumannii<\/jats:italic>\n                      , and\n                      <jats:italic>Listeria monocytogenes<\/jats:italic>\n                      ATCC 19114, with growth inhibition zones of 25.63 \u00b1 0.17 mm, 29.09 \u00b1 1.31 mm, and 26.65 \u00b1 0.19 mm, respectively, and minimum inhibitory concentrations (MICs) ranging from 50 to 100 \u03bcg\/mL.\n                      <jats:italic>In silico<\/jats:italic>\n                      ADMET and toxicity profiling predicted favourable drug-likeness, absorption, and safety. Molecular docking indicated strong binding affinities (\u22126.2 to \u22127.0 kcal\/mol) with key bacterial targets, i.e., DNA gyrase subunit B (PDB: 1KZN) and penicillin-binding protein 4 (PDB: 3HUN). Frontier molecular orbital (FMO) analysis revealed a HOMO-LUMO energy gap of 3.79 eV, suggesting high electronic stability and reactivity. Furthermore, 200 ns molecular dynamics simulations confirmed the temporal stability of NPTA\u2013protein complexes, particularly with DNA gyrase subunit B.\n                    <\/jats:p>\n                  <\/jats:sec>\n                  <jats:sec>\n                    <jats:title>Discussion<\/jats:title>\n                    <jats:p>These results demonstrate the promising antibacterial potential of NPTA and support its further development as a multifunctional thiadiazole-based antimicrobial candidate.<\/jats:p>\n                  <\/jats:sec>","DOI":"10.3389\/fchem.2026.1848149","type":"journal-article","created":{"date-parts":[[2026,7,8]],"date-time":"2026-07-08T05:54:30Z","timestamp":1783490070000},"update-policy":"https:\/\/doi.org\/10.3389\/crossmark-policy","source":"Crossref","is-referenced-by-count":0,"title":["Synthesis, characterization, and in vitro and in silico antibacterial evaluation of 5-(3-nitrophenyl)-1,3,4-thiadiazol-2-amine"],"prefix":"10.3389","volume":"14","author":[{"given":"Abdelghani","family":"Sehmi","sequence":"first","affiliation":[{"name":"Department of Physical Science and Technology, Higher Normal School of Saida","place":["Sa\u00efda, Algeria"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Farouk","family":"Boudou","sequence":"additional","affiliation":[{"name":"Department of Applied Molecular Genetics, Faculty of Natural and Life Sciences, University of Sciences and Technology of Oran, Mohamed-Boudiaf (USTO-MB)","place":["Oran, Algeria"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Ahcene","family":"Keziz","sequence":"additional","affiliation":[{"name":"Department of Physics, and Chemistry of Materials Laboratory, University of M\u2019sila","place":["M\u2019sila, Algeria"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Amal","family":"Belakredar","sequence":"additional","affiliation":[{"name":"Department of Biotechnology, Faculty of Natural Sciences and Life, University of Mostaganem Abdelhamid Ibn Badis","place":["Mostaganem, Algeria"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Huda","family":"Alsaeedi","sequence":"additional","affiliation":[{"name":"Department of Chemistry, College of Science, King Saud University","place":["Riyadh, Saudi Arabia"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Mikhael","family":"Bechelany","sequence":"additional","affiliation":[{"name":"Institut Europ\u00e9en des Membranes, IEM, UMR 5635, Univ Montpellier, ENSCM, CNRS","place":["Montpellier, France"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Gemma K.","family":"Kinsella","sequence":"additional","affiliation":[{"name":"School of Food Science and Environmental Health, Technological University Dublin","place":["Dublin, Ireland"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Ahmed","family":"Barhoum","sequence":"additional","affiliation":[{"name":"School of Chemical and BioPharmaceutical Sciences, Technological University Dublin","place":["Dublin, Ireland"]}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"1965","published-online":{"date-parts":[[2026,7,8]]},"reference":[{"key":"B1","doi-asserted-by":"publisher","first-page":"28076","DOI":"10.1039\/D3RA04858F","article-title":"Exploration of nonlinear optical enhancement in acceptor\u2013\u03c0\u2013donor indacenodithiophene based derivatives via structural variations: a DFT approach","volume":"13","author":"Abid","year":"2023","journal-title":"RSC Adv."},{"key":"B2","doi-asserted-by":"publisher","first-page":"25441","DOI":"10.1038\/s41598-024-69816-3","article-title":"Structural and free energy landscape analysis for the discovery of antiviral compounds targeting the cap-binding domain of influenza polymerase PB2","volume":"14","author":"Abouzied","year":"2024","journal-title":"Sci. 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