{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,9,30]],"date-time":"2026-09-30T19:19:29Z","timestamp":1790795969373,"version":"4.1.0"},"reference-count":97,"publisher":"MDPI AG","issue":"8","license":[{"start":{"date-parts":[[2021,7,26]],"date-time":"2021-07-26T00:00:00Z","timestamp":1627257600000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["Pharmaceuticals"],"abstract":"<jats:p>Designer benzodiazepines (DBZDs) represent a serious health concern and are increasingly reported in polydrug consumption-related fatalities. When new DBZDs are identified, very limited information is available on their pharmacodynamics. Here, computational models (i.e., quantitative structure-activity relationship\/QSAR and Molecular Docking) were used to analyse DBZDs identified online by an automated web crawler (NPSfinder\u00ae) and to predict their possible activity\/affinity on the gamma-aminobutyric acid A receptors (GABA-ARs). The computational software MOE was used to calculate 2D QSAR models, perform docking studies on crystallised GABA-A receptors (6HUO, 6HUP) and generate pharmacophore queries from the docking conformational results. 101 DBZDs were identified online by NPSfinder\u00ae. The validated QSAR model predicted high biological activity values for 41% of these DBDZs. These predictions were supported by the docking studies (good binding affinity) and the pharmacophore modelling confirmed the importance of the presence and location of hydrophobic and polar functions identified by QSAR. This study confirms once again the importance of web-based analysis in the assessment of drug scenarios (DBZDs), and how computational models could be used to acquire fast and reliable information on biological activity for index novel DBZDs, as preliminary data for further investigations.<\/jats:p>","DOI":"10.3390\/ph14080720","type":"journal-article","created":{"date-parts":[[2021,7,26]],"date-time":"2021-07-26T09:25:52Z","timestamp":1627291552000},"page":"720","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":23,"title":["The Psychonauts\u2019 Benzodiazepines; Quantitative Structure-Activity Relationship (QSAR) Analysis and Docking Prediction of Their Biological Activity"],"prefix":"10.3390","volume":"14","author":[{"ORCID":"https:\/\/orcid.org\/0000-0001-6338-8653","authenticated-orcid":false,"given":"Valeria","family":"Catalani","sequence":"first","affiliation":[{"name":"Psychopharmacology, Drug Misuse & Novel Psychoactive Substances Research Unit, School of Life & Medical Sciences, University of Hertfordshire, College Lane Campus, Hatfield AL10 9AB, UK"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-7493-2877","authenticated-orcid":false,"given":"Michelle","family":"Botha","sequence":"additional","affiliation":[{"name":"Psychopharmacology, Drug Misuse & Novel Psychoactive Substances Research Unit, School of Life & Medical Sciences, University of Hertfordshire, College Lane Campus, Hatfield AL10 9AB, UK"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-3849-817X","authenticated-orcid":false,"given":"John Martin","family":"Corkery","sequence":"additional","affiliation":[{"name":"Psychopharmacology, Drug Misuse & Novel Psychoactive Substances Research Unit, School of Life & Medical Sciences, University of Hertfordshire, College Lane Campus, Hatfield AL10 9AB, UK"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-8255-0660","authenticated-orcid":false,"given":"Amira","family":"Guirguis","sequence":"additional","affiliation":[{"name":"Psychopharmacology, Drug Misuse & Novel Psychoactive Substances Research Unit, School of Life & Medical Sciences, University of Hertfordshire, College Lane Campus, Hatfield AL10 9AB, UK"},{"name":"Department of Pharmacy, Swansea University Medical School, Faculty of Medicine, Health and Life Science, Swansea University, Singleton Campus, Wales SA2 8PP, UK"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Alessandro","family":"Vento","sequence":"additional","affiliation":[{"name":"Department of Mental Health, ASL Roma 2, 00182 Rome, Italy"},{"name":"Addictions\u2019 Observatory (ODDPSS), 00141 Rome, Italy"},{"name":"Department of Psychology, Guglielmo Marconi University, 00193 Rome, Italy"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Norbert","family":"Scherbaum","sequence":"additional","affiliation":[{"name":"LVR-Hospital Essen, Department of Psychiatry and Psychotherapy, Medical Faculty, University of Duisburg-Essen, 45147 Essen, Germany"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Fabrizio","family":"Schifano","sequence":"additional","affiliation":[{"name":"Psychopharmacology, Drug Misuse & Novel Psychoactive Substances Research Unit, School of Life & Medical Sciences, University of Hertfordshire, College Lane Campus, Hatfield AL10 9AB, UK"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"1968","published-online":{"date-parts":[[2021,7,26]]},"reference":[{"key":"ref_1","unstructured":"EMCDDA (2020, April 12). 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