ISSN:
0020-7608
Keywords:
pharmacophore
;
DISCO
;
conformational analysis
;
antiarrhythmic agents
;
dofetilide
;
Chemistry
;
Theoretical, Physical and Computational Chemistry
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
Blockade of cardiac-delayed rectifier potassium current (IKr) is an important mechanism for Class III antiarrhythmic effect. We developed pharmacophores for IKr inhibitors starting from structures of known blockers. To obtain the pharmacophores, DISCO module of SYBYL was used. Conformations required for DISCO computations were provided by Multisearch type conformational analyses. A common five-point three-dimensional relationship was identified for the most active compounds, whereas a four-point pharmacophore forming a subset of the former one, could be developed for less potent agents. © 1998 John Wiley & Sons, Inc. Int J Quant Chem 69: 21-30, 1998
Additional Material:
5 Ill.
Type of Medium:
Electronic Resource
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