Molecular modelling of GABA uptake inhibitors

TY - JOUR

T1 - Molecular modelling of GABA uptake inhibitors

AU - Jørgensen, Flemming Steen

AU - Thøgersen, Henning

PY - 1987/1/1

Y1 - 1987/1/1

N2 - A joint molecular modelling and computer graphics study of the potent and conformatio-nally flexible GABA uptake inhibitor SKF 89.976-A is presented. Two principally different approaches for determining the biologically active conformation(s) are described. In the first approach, three flexible compounds are compared in order to find differences between the potent SKF compound, an inactive and a less active compound. In the second approach, SKF 89.976-A is compared with a conformationally constrained GABA uptake inhibitor. The results are compared and a tentative model for the recognition site deduced.

AB - A joint molecular modelling and computer graphics study of the potent and conformatio-nally flexible GABA uptake inhibitor SKF 89.976-A is presented. Two principally different approaches for determining the biologically active conformation(s) are described. In the first approach, three flexible compounds are compared in order to find differences between the potent SKF compound, an inactive and a less active compound. In the second approach, SKF 89.976-A is compared with a conformationally constrained GABA uptake inhibitor. The results are compared and a tentative model for the recognition site deduced.

KW - GABA uptake inhibitors

KW - Molecular modelling

KW - Omputer graphics

UR - http://www.scopus.com/inward/record.url?scp=0023576848&partnerID=8YFLogxK

U2 - 10.3109/08039488709097043

DO - 10.3109/08039488709097043

M3 - Journal article

AN - SCOPUS:0023576848

SN - 0803-9496

VL - 41

SP - 483

EP - 486

JO - Nordisk Psykiatrisk Tidsskrift

JF - Nordisk Psykiatrisk Tidsskrift

IS - 6

ER -