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Comparative Molecular Field Analysis (Comfa) Of Protonated Methylphenidate Phenyl-Substituted Analogs, Kathleen Mary Gilbert
Comparative Molecular Field Analysis (Comfa) Of Protonated Methylphenidate Phenyl-Substituted Analogs, Kathleen Mary Gilbert
Theses
Protonated methylphenidate (pMP) and several phenyl-substituted pMP analogs were analyzed using Comparative Molecular Field Analysis (CoMFA) to develop a pharmacophore for dopamine transporter (DAT) binding. This research is a part of an interdisciplinary study on using methylphenidate (MP) analogs to block the binding of cocaine to the DAT as a treatment for addiction.
A random search conformational analysis using key pMP torsional angles was performed to create conformer families representing possible bioactive conformations. The lowest energy pMP conformer of each family was used as a template to create phenyl-substituted pMP analogs.
Partial least squares analysis was used to determine the …