Cathinones as 5-HT2AR stimulators: Definition of bioactive conformations and 3-D QSAR profiles as a pathway for understanding their behavior as abusing drugs and design of anti-cathinones

Abstract

Cathinones are known abusing drugs with pharmacology fairly known. Commercially available cathinones’ pharmacodynamics profiles were elaborated on the 5-HT2AR level with the aid of AutoDock Vina-based molecular docking and Open3DQSAR-based 3-D QSAR studies. Following, 3-D QSAR models were summarized in universal SAR models, further used to design innovative anti-cathinones, with the potential potency to block cathinones’ action and pharmacology assessed using molecular docking. The obtained design rules provided the opportunity for further synthesis and biological evaluation.