Problems with molecular mechanics implementations on the example of 4-benzoyl-1-(4-methyl-imidazol-5-yl)-carbonylthiosemicarbazide

Agata Siwek; Katarzyna Swiderek; Stefan Jankowski

doi:10.1007/s00894-011-1117-1

Problems with molecular mechanics implementations on the example of 4-benzoyl-1-(4-methyl-imidazol-5-yl)-carbonylthiosemicarbazide

J Mol Model. 2012 Mar;18(3):843-9. doi: 10.1007/s00894-011-1117-1. Epub 2011 May 28.

Authors

Agata Siwek¹, Katarzyna Swiderek, Stefan Jankowski

Affiliation

¹ Department of Organic Chemistry, Faculty of Pharmacy, Medical University, Chodzki 4a, 20-093 Lublin, Poland. agata.siwek@am.lublin.pl

PMID: 21625902
DOI: 10.1007/s00894-011-1117-1

Abstract

Results from force fields implemented in HyperChem, a program frequently used in studies of bioactive compounds, have been compared using the example of the conformational analysis of a 1-carbonylthiosemicarbazide that exhibits strong antibacterial activity. By comparing these results with the original force fields and the experimental NMR ROESY spectrum, it was shown that these implementations can lead to erroneous results.

MeSH terms

Anti-Bacterial Agents / chemistry*
Enzyme Inhibitors / chemistry
Imidazoles / chemistry*
Methods
Models, Molecular*
Molecular Conformation
Semicarbazides / chemistry*

Substances

Anti-Bacterial Agents
Enzyme Inhibitors
Imidazoles
Semicarbazides
thiosemicarbazide