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MDPI AG
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
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...
Preuzmite dokument 2023 Sanja Lj. Matić , Eleonora Proia , Nevena Tomašević , Emilija Kostić , Maja Vujović , Rino Ragno , Milan Mladenović , Mijat Božović , Venkatesan Ragavendran , Rossella Fioravanti , Biljana Arsić ... Pogledajte sve
MDPI AG
In Vitro Antioxidant and In Vivo Antigenotoxic Features of a Series of 61 Essential Oils and Quantitative Composition–Activity Relationships Modeled through Machine Learning Algorithms
The antioxidant activity of essential oils (EOs) is an important and frequently studied property, yet it is not sufficiently understood in terms of the contribution of EOs mixtures’ constituents and biological properties. In this study, a series of 61 commercial EOs were first evaluated as antioxidants in vitro, following as closely as possible the cellular pathways of reactive oxygen species (ROS) generation. Hence, EOs were assessed for the ability either to chelate metal ions, thus interfering...
Preuzmite dokument 2023 Roberta Astolfi , Nevena Tomašević , Rino Ragno , Milan Mladenović , Mijat Božović , Filippo Sapienza , Sanja Matić
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