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Literature DB >> 21625902

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

Agata Siwek¹, Katarzyna Swiderek, Stefan Jankowski.

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.

Entities: Chemical

Mesh：

Substances：

Year: 2011 PMID： 21625902 DOI： 10.1007/s00894-011-1117-1

Source DB: PubMed Journal: J Mol Model ISSN： 0948-5023 Impact factor: 1.810

56 in total

1. Effect of cyclodextrins on the solubility and stability of candesartan cilexetil in solution and solid state.

Authors: Alaa' A Al Omari; Mahmoud M Al Omari; Adnan A Badwan; Khaldoun A Al-Sou'od
Journal: J Pharm Biomed Anal Date: 2010-09-29 Impact factor: 3.935

2. Design of Density Functionals by Combining the Method of Constraint Satisfaction with Parametrization for Thermochemistry, Thermochemical Kinetics, and Noncovalent Interactions.

Authors: Yan Zhao; Nathan E Schultz; Donald G Truhlar
Journal: J Chem Theory Comput Date: 2006-03 Impact factor: 6.006

3. Evaluation of chromatographic descriptors for the prediction of gastro-intestinal absorption of drugs.

Authors: E Deconinck; H Ates; N Callebaut; E Van Gyseghem; Y Vander Heyden
Journal: J Chromatogr A Date: 2006-11-09 Impact factor: 4.759

4. Epitope mapping and neuroprotective properties of a human single chain FV antibody that binds an internal epitope of amyloid-beta 1-42.

Authors: R S Solórzano-Vargas; V Vasilevko; G Acero; K E Ugen; R Martinez; T Govezensky; R Vazquez-Ramirez; C Kubli-Garfias; D H Cribbs; K Manoutcharian; G Gevorkian
Journal: Mol Immunol Date: 2007-09-24 Impact factor: 4.407

5. Pentalenolactone biosynthesis: Molecular cloning and assignment of biochemical function to PtlF, a short-chain dehydrogenase from Streptomyces avermitilis, and identification of a new biosynthetic intermediate.

Authors: Zheng You; Satoshi Omura; Haruo Ikeda; David E Cane
Journal: Arch Biochem Biophys Date: 2006-11-22 Impact factor: 4.013

6. Hydrophilically enhanced 3-carboranyl thymidine analogues (3CTAs) for boron neutron capture therapy (BNCT) of cancer.

Authors: Sureshbabu Narayanasamy; B T S Thirumamagal; Jayaseharan Johnsamuel; Youngjoo Byun; Ashraf S Al-Madhoun; Elena Usova; Guirec Y Cosquer; Junhua Yan; Achintya K Bandyopadhyaya; Rohit Tiwari; Staffan Eriksson; Werner Tjarks
Journal: Bioorg Med Chem Date: 2006-07-10 Impact factor: 3.641

7. Cyclodextrins as carriers for kavalactones in aqueous media: spectroscopic characterization of (S)-7,8-dihydrokavain and beta-cyclodextrin inclusion complex.

Authors: G Pescitelli; A R Bilia; M C Bergonzi; F F Vincieri; L Di Bari
Journal: J Pharm Biomed Anal Date: 2010-02-01 Impact factor: 3.935

8. Design and development of liposomes incorporating a bioactive labdane-type diterpene. In vitro growth inhibiting and cytotoxic activity against human cancer cell lines.

Authors: Christina Matsingou; Kostas Dimas; Costas Demetzos
Journal: Biomed Pharmacother Date: 2006-03-31 Impact factor: 6.529

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

1. Effect of cyclodextrins on the solubility and stability of candesartan cilexetil in solution and solid state.

2. Design of Density Functionals by Combining the Method of Constraint Satisfaction with Parametrization for Thermochemistry, Thermochemical Kinetics, and Noncovalent Interactions.

3. Evaluation of chromatographic descriptors for the prediction of gastro-intestinal absorption of drugs.

4. Epitope mapping and neuroprotective properties of a human single chain FV antibody that binds an internal epitope of amyloid-beta 1-42.

5. Pentalenolactone biosynthesis: Molecular cloning and assignment of biochemical function to PtlF, a short-chain dehydrogenase from Streptomyces avermitilis, and identification of a new biosynthetic intermediate.

6. Hydrophilically enhanced 3-carboranyl thymidine analogues (3CTAs) for boron neutron capture therapy (BNCT) of cancer.

7. Cyclodextrins as carriers for kavalactones in aqueous media: spectroscopic characterization of (S)-7,8-dihydrokavain and beta-cyclodextrin inclusion complex.

8. Design and development of liposomes incorporating a bioactive labdane-type diterpene. In vitro growth inhibiting and cytotoxic activity against human cancer cell lines.

9. Antimalarial activity of thioacridone compounds related to the acronycine alkaloid.

10. Comparative studies of coordination properties of puromycin and puromycin aminonucleoside towards copper(II) ions.

1. Synthesis and Antibacterial Activity of New Thiazolidine-2,4-dione-Based Chlorophenylthiosemicarbazone Hybrids.

2. Synergistic Effects of Thiosemicarbazides with Clinical Drugs against S. aureus.