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Conformational analysis of ketanserin
Author(s) -
Tollenaere Jan P.,
Moereels Henri,
van Loon Marleen
Publication year - 1986
Publication title -
drug development research
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.582
H-Index - 60
eISSN - 1098-2299
pISSN - 0272-4391
DOI - 10.1002/ddr.430080117
Subject(s) - ketanserin , chemistry , conformational change , stereochemistry , crystallography , receptor , 5 ht receptor , biochemistry , serotonin
An overview of the molecular modelling package Aid In Interactive Drug Analysis (AIDA) is presented. The current conformational analysis capability of AIDA is illustrated with an indepth study of the three‐dimensional characteristics of the selective S 2 ‐receptor antagonist ketanserin. Both X‐ray crystallographic and NMR data are discussed in the light of the calculated conformational space involving three torsional angles. A procedure using AIDA to handle and inspect tens of thousands of conformations is described. On the basis of the conformational analysis the receptor‐preferred conformation of ketanserin is proposed.