Original scientific paper

Solution Conformation of the Immunomodulator Muramyl Dipeptide: Restrained Molecular Dynamics Based on Nuclear Magnetic Resonance Data and Semiempirical MO Study

Viljem Harb ; Lek - Pharmaceutical and Chemical Works, Ljubljana
Janez Mauri ; Boris Kidrič Institute of Chemistry, P.O. Box 30, 61115 Ljubljana, Yugoslavia
Jurkica Kidrič ; Boris Kidrič Institute of Chemistry, P.O. Box 30, 61115 Ljubljana, Yugoslavia
Dušan Hadži ; Lek - Pharmaceutical and Chemical Works, Ljubljana

Abstract

Conformational analysis of IV-acetyl-muramyl-L-alanyl-isoglutamine (MAG) was preformed by molecular dynamics. Initial geometries were generated by random setting of dihedral angles. In order to narrow the vast conformational space of MAG, experimental NOE connectivities and connectivities based on hydrogen bonds1 were included in the potential energy function. The energy differences between seven structures with the lowest total energy are surprisingly small. The rank order of energy minimized structures yielded by the semiempirical MO method AMI is not the same as predicted by molecular mechanics, but the differences in energies are very small.
The S-shaped conformation suggested by NMR analysis1 seems to be possible according to the energy criterion.

Keywords

Hrčak ID:

137350

URI

https://hrcak.srce.hr/137350

Publication date:

31.12.1991.

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