The Psychonauts' Benzodiazepines; Quantitative Structure-Activity Relationship (QSAR) Analysis and Docking Prediction of Their Biological Activity.

MOE NPSfinder® QSAR computational models designer benzodiazepines docking web crawler

Journal

Pharmaceuticals (Basel, Switzerland)
ISSN: 1424-8247
Titre abrégé: Pharmaceuticals (Basel)
Pays: Switzerland
ID NLM: 101238453

Informations de publication

Date de publication:
26 Jul 2021
Historique:
received: 15 07 2021
revised: 19 07 2021
accepted: 20 07 2021
entrez: 28 8 2021
pubmed: 29 8 2021
medline: 29 8 2021
Statut: epublish

Résumé

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 (NPS

Identifiants

DOI: 10.3390/ph14080720 PMID: 34451817 PMC: PMC8398354
pubmed: 34451817
pii: ph14080720
doi: 10.3390/ph14080720
pmc: PMC8398354
pii:
doi:

Types de publication

Journal Article

Langues

eng

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Auteurs

Valeria Catalani (V)

Psychopharmacology, Drug Misuse & Novel Psychoactive Substances Research Unit, School of Life & Medical Sciences, University of Hertfordshire, College Lane Campus, Hatfield AL10 9AB, UK.
ORCID: 0000-0001-6338-8653

Michelle Botha (M)

Psychopharmacology, Drug Misuse & Novel Psychoactive Substances Research Unit, School of Life & Medical Sciences, University of Hertfordshire, College Lane Campus, Hatfield AL10 9AB, UK.
ORCID: 0000-0002-7493-2877

John Martin Corkery (JM)

Psychopharmacology, Drug Misuse & Novel Psychoactive Substances Research Unit, School of Life & Medical Sciences, University of Hertfordshire, College Lane Campus, Hatfield AL10 9AB, UK.
ORCID: 0000-0002-3849-817X

Amira Guirguis (A)

Psychopharmacology, Drug Misuse & Novel Psychoactive Substances Research Unit, School of Life & Medical Sciences, University of Hertfordshire, College Lane Campus, Hatfield AL10 9AB, UK.
Department of Pharmacy, Swansea University Medical School, Faculty of Medicine, Health and Life Science, Swansea University, Singleton Campus, Wales SA2 8PP, UK.
ORCID: 0000-0001-8255-0660

Alessandro Vento (A)

Department of Mental Health, ASL Roma 2, 00182 Rome, Italy.
Addictions' Observatory (ODDPSS), 00141 Rome, Italy.
Department of Psychology, Guglielmo Marconi University, 00193 Rome, Italy.

Norbert Scherbaum (N)

LVR-Hospital Essen, Department of Psychiatry and Psychotherapy, Medical Faculty, University of Duisburg-Essen, 45147 Essen, Germany.

Fabrizio Schifano (F)

Psychopharmacology, Drug Misuse & Novel Psychoactive Substances Research Unit, School of Life & Medical Sciences, University of Hertfordshire, College Lane Campus, Hatfield AL10 9AB, UK.

Classifications MeSH