Structural and Dynamics Mechanism Linking Psychostimulants Residence Time at the Human Dopamine Transporter to Addictive Potential

Key Points

• Investigate how the residence time of various psychostimulants at the human dopamine transporter relates to their potential for addiction.
• Utilized cMD/SMD/PaCS-MD and MSM scripts for simulations.
• Analyzed the interaction of MPH, cocaine, and other psychostimulants with the dopamine transporter.
• Compared the structural and dynamic properties of different substances.
• Identified key structural features linked to longer residence times of psychostimulants.
• Established correlations between residence time and addiction potential across different compounds.

Abstract