Accession Number:

ADA257587

Title:

Computer-Assisted Determination of Minimum Energy Conformations. 5. Bis- 1-Methylpyridinium Compounds Containing 1,4-Diacetylbenzene Linkage Between the Pyridine Moieties: Relationships With Acetylcholinesterase Activity

Descriptive Note:

Final rept. Jun 1988-May 1991

Corporate Author:

CHEMICAL RESEARCH DEVELOPMENT AND ENGINEERING CENTER ABERDEEN PROVING GROUNDMD

Personal Author(s):

Report Date:

1992-06-01

Pagination or Media Count:

21.0

Abstract:

To achieve optimized geometries using the empirical Molecular Mechanics II computer program, conformational analyses were performed on three- dimensional representations of selected bispyridinium compounds having 1,4- diacetylbenzene linkage between the pyridine moieties. Three-dimensional atom Cartesian coordinates for the minimum energy conformations of the compounds are reported. Optimized geometries were also calculated for pyridostigmine, hexamethonium, octamethonium, and decamethonium. The resultant geometries were used to develop structure-activity relationships for AChE inhibition. The bispyridinium compounds, AChE inhibition is related to the interatomic distance between the bisquaternary nitrogens andor the distance between specified atoms within an individual structure. BIS-1,4-diacetylbenzene pyridinium compounds, Molecular modeling, Acetylcholinesterase, Pyridostigmine, Structure-activity relationship.

Subject Categories:

  • Biochemistry
  • Computer Programming and Software

Distribution Statement:

APPROVED FOR PUBLIC RELEASE