Computer-Assisted Determination of Minimum Energy Conformations. 4. Alpha1 and Alpha2 Adrenergic Compounds

Abstract

Conformational minimum energy calculations were performed on three- dimensional representations of 56 selected adrenergic compounds to achieve molecular-mechanics structure optimization (optimized geometries) using the empirical Molecular Mechanics II (MM2) computer program developed by Allinger and Yuh. Three-dimensional Cartesian atom coordinates for the minimum energy conformation of the 56 adrenergic compound are reported. The calculated optimized geometries results can be used as initial structural configurations in future structure-activity relationships and molecular-modeling studies of adrenergic compounds. Keywords: Minimum energy conformation, 3-Dimensional coordinates, Structure-activity relationship, Chemical compounds, Alpha1 Adrenergic, Alpha2 Adrenergic, Molecular modeling.

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Document Details

Document Type
Technical Report
Publication Date
Jun 01, 1990
Accession Number
ADA226811

Entities

People

  • Alexander P. Mickiewicz
  • William P. Ashman

Organizations

  • Edgewood Chemical Biological Center

Tags

Communities of Interest

  • Biomedical

DTIC Thesaurus Topics

  • Biological Sciences
  • Chemical Compounds
  • Chemical Synthesis
  • Chemistry
  • Classification
  • Computer Programs
  • Computers
  • Crystal Structure
  • Display Systems
  • Engineering
  • Geometry
  • Mechanics
  • Molecular Structure
  • Norepinephrine
  • Optimization
  • Three Dimensional
  • Two Dimensional

Fields of Study

  • Chemistry

Readers

  • Computational Fluid Dynamics (CFD)
  • Quantum Chemistry