title: Problems with molecular mechanics implementations on the example of 4-benzoyl-1-(4-methyl-imidazol-5-yl)-carbonylthiosemicarbazide.
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.
authors.affiliation: Department of Organic Chemistry, Faculty of Pharmacy, Medical University, Chodzki 4a, 20-093 Lublin, Poland. agata.siwek@am.lublin.pl
authors.forename: Agata
authors.initials: A
authors.lastname: Siwek
authors.forename: Katarzyna
authors.initials: K
authors.lastname: Swiderek
authors.forename: Stefan
authors.initials: S
authors.lastname: Jankowski
mesh_terms: D000900:Anti-Bacterial Agents / Q000737:chemistry*; D004791:Enzyme Inhibitors / Q000737:chemistry; D007093:Imidazoles / Q000737:chemistry*; D008722:Methods; D008958:Models, Molecular; D008968:Molecular Conformation; D012663:Semicarbazides / Q000737:chemistry*
chemical_list: D000900:Anti-Bacterial Agents; D004791:Enzyme Inhibitors; D007093:Imidazoles; D012663:Semicarbazides; C005151:thiosemicarbazide