Semi-Empirical,Ab Initioand Molecular Modeling Studies on the DNA Binding of a Calicheamicinone-Polyamide Conjugate
| Autor: | J W Lown, Anne-Marie Sapse, Robert Rothchild |
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| Rok vydání: | 2000 |
| Předmět: |
Models
Molecular Molecular model Ab initio In Vitro Techniques chemistry.chemical_compound Structural Biology Ab initio quantum chemistry methods Computational chemistry Enediyne Computer Simulation Binding site Molecular Biology Binding Sites Base Sequence Chemistry DNA General Medicine Anti-Bacterial Agents Nylons Crystallography Aminoglycosides Aglycone Oligodeoxyribonucleotides Polyamide Nucleic Acid Conformation Thermodynamics Conjugate |
| Zdroj: | Journal of Biomolecular Structure and Dynamics. 18:423-431 |
| ISSN: | 1538-0254 0739-1102 |
| DOI: | 10.1080/07391102.2000.10506678 |
| Popis: | AM1 semi-empirical and ab initio calculations were performed on certain synthetic polyamide conjugates of the aglycone of the minor groove binding antibiotic calicheamicin. Geometry optimized conformations and heats of formation were obtained. The binding of the optimized conformations of the drug to both alternating and non-alternating (AT)n and to (G)n x (C)n sequences were studied and the energies of binding were compared to each other. The results can be utilized in the design of novel enediyne-based drugs. |
| Databáze: | OpenAIRE |
| Externí odkaz: |
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