Please use this identifier to cite or link to this item: https://scidar.kg.ac.rs/handle/123456789/19092
Title: Molecular Docking Assessment of Cathinones as 5-HT2AR Ligands: Developing of Predictive Structure-Based Bioactive Conformations and Three-Dimensional Structure-Activity Relationships Models for Future Recognition of Abuse Drugs
Authors: Tomašević, Nevena
Vujovic, Maja
Kostić, Emilija
Ragavendran V.
Arsić, Biljana
Matić, Sanja
Božović, Mijat
fioravanti, rossella
Proia, Eleonora
Ragno, Rino
Mladenović, Milan
Issue Date: 2023
Abstract: Commercially available cathinones are drugs of long-term abuse drugs whose pharmacology is fairly well understood. While their psychedelic effects are associated with 5-HT2AR, the enclosed study summarizes efforts to shed light on the pharmacodynamic profiles, not yet known at the receptor level, using molecular docking and three-dimensional quantitative structure-activity relationship (3-D QSAR) studies. The bioactive conformations of cathinones were modeled by AutoDock Vina and were used to build structure-based (SB) 3-D QSAR models using the Open3DQSAR engine. Graphical inspection of the results led to the depiction of a 3-D structure analysis-activity relationship (SAR) scheme that could be used as a guideline for molecular determinants by which any untested cathinone molecule can be predicted as a potential 5-HT2AR binder prior to experimental evaluation. The obtained models, which showed a good agreement with the chemical properties of co-crystallized 5-HT2AR ligands, proved to be valuable for future virtual screening campaigns to recognize unused cathinones and similar compounds, such as 5-HT2AR ligands, minimizing both time and financial resources for the characterization of their psychedelic effects.
URI: https://scidar.kg.ac.rs/handle/123456789/19092
Type: article
DOI: 10.3390/molecules28176236
Appears in Collections:Institute for Information Technologies, Kragujevac

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