Physical Sciences and Mathematics Commons^™

Pharmacophore Derivation Using Discotech And Comparison Of Semi-Emperical, Ab Initio And Density Functional Comfa Studies For Sigma 1 And Sigma 2 Receptor-Ligands, Dawoon Jung

Dissertations

This study describes the development of pharmacophore and CoMFA models for sigma receptor ligands. CoMFA studies were performed for 48 bioactive sigma 1 receptorligands using [H³ ](+) pentazocine as the radioligand, for 30 PCP derivatives for sigma 1 receptor-ligands using [³H](+)SK-F 10047 as the radioligand and for 24 bioactive sigma 2 receptor-ligands using the radioligand [H³](+)DTG in the presence of pentazocine. Distance Comparisons (DISCOtech) was used as the starting point for CoMFA studies. The conformers, derived by DISCOtech were optimized using AMi, or HF/3-21G* in Gaussian 98. The optimized geometries were aligned with the pharmacophore, …