dc.contributor.author | Catalani, Valeria | |
dc.contributor.author | Botha, Michelle | |
dc.contributor.author | Corkery, John Martin | |
dc.contributor.author | Guirguis, Amira | |
dc.contributor.author | Vento, Alessandro | |
dc.contributor.author | Scherbaum, Norbert | |
dc.contributor.author | Schifano, Fabrizio | |
dc.date.accessioned | 2021-07-28T14:00:01Z | |
dc.date.available | 2021-07-28T14:00:01Z | |
dc.date.issued | 2021-07-26 | |
dc.identifier.citation | Catalani , V , Botha , M , Corkery , J M , Guirguis , A , Vento , A , Scherbaum , N & Schifano , F 2021 , ' The psychonauts’ benzodiazepines; quantitative structure-activity relationship (QSAR) analysis and docking prediction of their biological activity ' , Pharmaceuticals , vol. 14 , no. 8 , 720 . https://doi.org/10.3390/ph14080720 | |
dc.identifier.issn | 1424-8247 | |
dc.identifier.other | ORCID: /0000-0002-3849-817X/work/97834480 | |
dc.identifier.uri | http://hdl.handle.net/2299/24928 | |
dc.description | © 2021 by the authors. Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (https://creativecommons.org/licenses/by/4.0/). | |
dc.description.abstract | Designer benzodiazepines (DBZDs) represent a serious health concern and are increasingly re-ported in polydrug consumption-related fatalities. When new DBZDs are identified, very limited information is available on their pharmacodynamics. Here, computational models (e.g., quantita-tive structure-activity relationship/QSAR and Molecular Docking) were used to analyse DBZDs identified online by an automated web crawler (NPSfinder®) and to predict their possible activi-ty/affinity on the gamma-aminobutyric acid 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®. 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 im-portance 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 in-formation on biological activity for index novel DBZDs, as preliminary data for further investiga-tions. | en |
dc.format.extent | 19 | |
dc.format.extent | 3548221 | |
dc.language.iso | eng | |
dc.relation.ispartof | Pharmaceuticals | |
dc.subject | Designer Benzodiazepines | |
dc.subject | QSAR | |
dc.subject | Docking | |
dc.subject | Web Crawler | |
dc.subject | Computational Models | |
dc.subject | MOE | |
dc.subject | NPSfinder® | |
dc.title | The psychonauts’ benzodiazepines; quantitative structure-activity relationship (QSAR) analysis and docking prediction of their biological activity | en |
dc.contributor.institution | School of Life and Medical Sciences | |
dc.contributor.institution | Psychopharmacology, Drug Misuse and Novel Psychoactive Substances Unit | |
dc.contributor.institution | Department of Clinical, Pharmaceutical and Biological Science | |
dc.contributor.institution | Centre for Health Services and Clinical Research | |
dc.contributor.institution | Centre for Research in Mechanisms of Disease and Drug Discovery | |
dc.description.status | Peer reviewed | |
rioxxterms.versionofrecord | 10.3390/ph14080720 | |
rioxxterms.type | Journal Article/Review | |
herts.preservation.rarelyaccessed | true | |