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  • Articles: DFG German National Licenses  (10)
  • 1980-1984  (10)
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  • Articles: DFG German National Licenses  (10)
Material
Years
Year
Keywords
  • 1
    Electronic Resource
    Electronic Resource
    Ring-hydroxylated analogs of lucanthone as antitumor agents (1982)
    s.l. : American Chemical Society
    Journal of medicinal chemistry 25 (1982), S. 220-227 
    Details
    ISSN: 1520-4804
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1021/jm00345a006
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    Paper (German National Licenses)
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  • 2
    Electronic Resource
    Electronic Resource
    Hydration shell model and a correction for three intersecting spheres (1984)
    s.l. : American Chemical Society
    Macromolecules 17 (1984), S. 1709-1711 
    Details
    ISSN: 1520-5835
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology , Physics
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1021/ma00139a012
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    Paper (German National Licenses)
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  • 3
    Electronic Resource
    Electronic Resource
    Theoretical study of thieno[3,4-c]thiophene, a nonclassical thiophene system (1983)
    s.l. : American Chemical Society
    Journal of the American Chemical Society 105 (1983), S. 1705-1712 
    Details
    ISSN: 1520-5126
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1021/ja00345a001
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    Paper (German National Licenses)
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  • 4
    Electronic Resource
    Electronic Resource
    Interactions of molecules with nucleic acids. VII. Intercalation and T·A specificity of daunomycin in DNA (1984)
    New York : Wiley-Blackwell
    Biopolymers 23 (1984), S. 139-158 
    Details
    ISSN: 0006-3525
    Keywords: Chemistry ; Polymer and Materials Science
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Intercalation complexes of daunomicin(+1) with tetramer duplexes in DNA are studied with the theoretically determined intercalation sites (I, -0.4), (II, -0.4), and (III, -1.4). These sites occur with base pairs separated by 6.76 Å for helical angles of 26°, 22°, and 8° about the intercalation site. Site I is preferred, and this is in agreement with experimental unwinding angles. Optimum binding positions and conformations are established, and these are in agreement with experimental results from crystal structures. A systematic procedure is devised to study base-pair and base-sequence specificity, which results in the demonstration that the most stable sequences are mainly ↑BP1, T·A, DAUN, A·T, BP4↓ and ↑BP1, T·A, DAUN, G·C, BP4↓, i.e., with the TpA and CpG (pyrimidine)p(purine) sequences about the intercalation site. These 32 possible sequences are found among the 40 most stable complexes. These theoretical calculations of intercalation complexes with daunomicin(+1) provide the first example in which a drug specifically selects the base pair T·A and prefers it in a particular sequence about the intercalation site. This specificity is in agreement with some experimental results. Problems associated with the interpretation of specificity are discussed in terms of the base, base-pair, and base-sequence resulting from the DNA site and the DNA-drug interactions. T·A specificity is rationalized by noting that the 2′deoxyribo-5′-monophosphate backbone attached to A is slightly more negative than that on the other nucleotides. Hence, a preference exists for binding to the protonated daunosamine (+1) groups. Stereographic projections of daunomycinone and daunomycin(+1) in a bond model and in a space-filling model with steric contours illustrate the results.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/bip.360230111
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  • 5
    Electronic Resource
    Electronic Resource
    Interactions of molecules with nucleic acids. VI. Computer design of chromophoric intercalating agents (1982)
    New York : Wiley-Blackwell
    Biopolymers 21 (1982), S. 633-652 
    Details
    ISSN: 0006-3525
    Keywords: Chemistry ; Polymer and Materials Science
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The mode of action of many antitumor agents entails the inhibition of nucleic acid synthesis. Because many of the drugs can intercalate, it is assumed that intercalation is an important step in the mechanism of biological activity. As intercalants contain a planar chromophore as an ingredient essential for intercalation, chromophores that should fit into DNA are desired. This is the main theme of this investigation. Binding to DNA of fundamental moieties, protonated pyridine, aniline, phenol, quinone, and 4H-thiopyran-4-one, is studied to determine their optimum placement in DNA. The optimum orientations for each moiety are superimposed to form polyaromatic systems that can intercalate in a manner in which functional groups on these chromophores are oriented as in the moieties themselves. Ideal intercalants proposed contain three and four fused ring system, have protonated ring nitrogen atoms located to maximize the electrostatic interactions with DNA, hydroxy and amino groups that can hydrogen bond to the OII and O5′ phosphate backbone atoms, and carbonyl and sulfur groups in the central position of the ring system to provide variations in the chromophore and to interact with the relatively positive region in the intercalation site. The optimum orientation occurs when the chromophore and the base pairs overlap to the maximum extent. The ideal intercalants are fundamentally of the type:
    Additional Material: 9 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/bip.360210311
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    Paper (German National Licenses)
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  • 6
    Electronic Resource
    Electronic Resource
    Interactions of molecules with nucleic acids. XI. Generalization of techniques to generate nucleic acid structures with applications to intercalation sites and kinked structures (1984)
    New York : Wiley-Blackwell
    Biopolymers 23 (1984), S. 2853-2878 
    Details
    ISSN: 0006-3525
    Keywords: Chemistry ; Polymer and Materials Science
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A generalized procedure to generate nucleic acid structures is presented. In this procedure, the bases of a base pair are oriented first for characterization of particular DNA receptor sites. The resultant sites are then used in the study of specific molecule-DNA interactions. For example, intercalation sites, kinked DNA, and twisted and tilted bases are envisioned. Alterations of structures via anti → syn orientations of bases, as well as crankshaft motion about collinear bonds, provide additional conformations without disrupting the overall backbone structure. These approaches to the generation of nucleic acid structures are envisioned as required in studies of the intercalation phenomenon, minor adjustments of DNA to accommodate denaturation, binding of carcinogens to DNA, complex formation of transition metals with DNA, and antitumor agents as ligands. For these base-pair and base orientations, backbone orientations are calculated by the AGNAS technique to yield physically meaningful conformations, namely, those conformations for which nonbonded contacts are favourable. A procedure is presented to generate dimer duplex units that are physically meaningful and to assemble these units into a polynucleotide duplex. Double helices that begin with B-DNA, undergo a transition to one of the above-mentioned receptor sites, and return to B-DNA can be assembled from a catalog of dimer duplexes. Stereographic projections of the various receptor sites already being used to model binding to DNA are presented.
    Additional Material: 12 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/bip.360231211
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    Paper (German National Licenses)
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  • 7
    Electronic Resource
    Electronic Resource
    Interactions of molecules with nucleic acids. III. Steric and electrostatic energy contours for the principal intercalation sites, prerequisites for binding, and the exclusion of essential metabolites from intercalation (1980)
    New York : Wiley-Blackwell
    Biopolymers 19 (1980), S. 2067-2089 
    Details
    ISSN: 0006-3525
    Keywords: Chemistry ; Polymer and Materials Science
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Based on steric and electrostatic considerations, the prerequisites for binding to DNA via the intercalation mechanism are proposed. Steric contour energy curves are presented to demonstrate the region inaccessible to an intercalant. They are calculated with a 6-n (n = 14) potential. This method is a soft potential analog of an excluded-volume approach. Electrostatic contours on the steric surface illustrate the relatively positive and negative regions of the binding site. The principal intercalation sites, predicted to fit into B-DNA via a tetramer-duplex unit, and the unconstrained dimer-duplex units, obtained in crystal structures, are examined. These contours illustrate the requirements of size, conformation, and net atomic charges necessary for intercalation and optimum binding. Based on the limited space available for intercalation by the presence of the backbone and the maximum base-pair separation of 8.25 Å, an Essential Metabolite Exclusion Hypothesis is presented.
    Additional Material: 9 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/bip.1980.360191110
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    Paper (German National Licenses)
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  • 8
    Electronic Resource
    Electronic Resource
    Interactions of molecules with nucleic acids. IV. Binding energies and conformations of acridine and phenanthridine compounds in the two principal and in several unconstrained dimer-duplex intercalation sites (1980)
    New York : Wiley-Blackwell
    Biopolymers 19 (1980), S. 2091-2122 
    Details
    ISSN: 0006-3525
    Keywords: Chemistry ; Polymer and Materials Science
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The binding positions and relative minimum binding energies are calculated for complexes of 9-aminoacridine, proflavine, N-methylphenanthridinium, and ethidium in theoretically determined intercalation sites in B-DNA (sites I and II) and in unconstrained dimer-duplex sites. The selection of site I in B-DNA by these compounds agrees with the theoretical interpretation of studies of unwinding angles in closed circular DNA in all cases but ethidium, which is predicted to select site II. The most stable binding positions of the acridines and ethidium in unconstrained dimer-duplex units agree with experimental results of intercalation complexes of dinucleoside monophosphate units. Base-pair specificity for Watson-Crick pairing is examined. The energy of an intercalation complex is partitioned into ΔE23, the energy required to open base pairs BP2 and BP3 in B-DNA to a site, and ΔEIn, the energy change when a free molecular intercalates. ΔE23 depends strongly on the base-pair sequence, whereas ΔEIn for the four molecules studied does not. The three most stable sequences contain (pyrimidine)p(purine) units, and this provides a rationale for the exclusive formation of crystals of intercalation complexes with these units. In spite of this selectivity, the distribution of GṁC and AṁT base pairs is equal for these three units and persists as the more unstable sequences are included. Therefore, specificity arises from the interaction between the base pairs and the 2′-deoxyribose 5′-monophosphate backbone for the opening of B-DNA to an intercalation site and not from the interaction between the chromophore and the DNA.
    Additional Material: 9 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/bip.1980.360191111
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    Paper (German National Licenses)
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  • 9
    Electronic Resource
    Electronic Resource
    Interactions of molecules with nucleic acids. IX. Evaluation and presentation of electrostatic contours on a steric surface with the removal of hidden lines (1984)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 5 (1984), S. 89-103 
    Details
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: A technique to generate electrostatic contours on a steric surface is presented and applied to the presentation of molecules that interact with DNA. A set of electrostatic points at predetermined values along with their derivatives are obtained on the steric contours as they are generated. The steric contours are generated in a set of parallel planes. Points with given electrostatic values are then connected between and within the contours mathematically with a Taylor's expansion and two rules: the first to tentatively line up points that can be connected, and the second to check to insure that the remaining points can be connected. This method insures that contours will not cross by requiring that a possible connection of two points leaves an even number of remaining points for each electrostatic value in isolated regions of unused points bounded by points that have already been connected. The hidden line algorithm used previously to draw molecules in a space-filling model within the context of steric contours is applied to the complete problem of the presentation of a molecule bound to DNA with steric contours in parallel planes, and with electrostatic contours drawn on this steric surface.
    Additional Material: 13 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540050112
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    Paper (German National Licenses)
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  • 10
    Electronic Resource
    Electronic Resource
    Interactions of molecules with nucleic acids. VII. Evaluation and presentation of steric contours and molecules in bonding sites (1983)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 4 (1983), S. 366-378 
    Details
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: A technique to generate steric contours is developed and applied to the presentation of molecules that interact with DNA. The contours are generated by a Taylor's expansion in an extrapolation procedure designed to avoid infinite derivatives and correct for reversal in the direction of the drawing of the curve. A solution to the hidden line problem in computer graphics is presented for the case of steric contours ordered in parallel planes. The techniques developed in this article are demonstrated with stereographic orthographic projections for B-DNA, for intercalation complexes of lucanthone and actinomycin-D with DNA, and for the binding of benzo[a]pyrene diol epoxides (BPDEs) to guanine. The latter example illustrates the value of steric contours in demonstrating the lack of fit of BPDEs to B-DNA and by the need to unwind DNA to accommodate this molecule. Electrostatic contours in planes may be generated by this same procedure.
    Additional Material: 14 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540040312
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    Paper (German National Licenses)
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