A 3D QSAR study on a set of dopamine D4 receptor antagonists

The molecular alignments obtained from a previously reported pharmacophore model have been employed in a three-dimensional quantitative structure-activity relationship (3D QSAR) study, to obtain a more detailed insight into the structure-activity relationships for D(2) and D(4) receptor antagonists. The frequently applied CoMFA method and the related CoMSIA method were used. Statistically significant models have been derived with these two methods, based on a set of 32 structurally diverse D(2) and D(4) receptor antagonists. The CoMSIA and the CoMFA methods produced equally good models expressed in terms of q(2) values. The predictive power of the derived models were demonstrated to be high. Graphical interpretation of the results, provided by the CoMSIA method, brings to light important structural features of the compounds related to either low- or high-affinity D(2) or D(4) antagonism. The results of the 3D QSAR studies indicate that bulky N-substituents decrease D(2) binding, whereas D(4) binding is enhanced. Electrostatically favorable and unfavorable regions exclusive to D(2) receptor binding were identified. Likewise, certain hydrogen-bond acceptors can be used to lower D(2) affinity. These observations may be exploited for the design of novel dopamine D(4) selective antagonists.     

Strukturviskosität von verdünnten Lösungen von Biopolymeren

The importance of the rheological behaviour of solutions of macromolecules is briefly evaluated. The viscosity of the solutions depends on concentration, shear rate and time of shear, this relation being determined by the structure of the dissolved molecules. In dilute solutions shear dependence of viscosity is very frequently caused by the preferential orientation of anisotropic molecules. In such a case the particle dimensions can be calculated from the true limiting viscosity number, an anisotropy factor, the rotational diffusion constant and the effective particle density. These numbers can be derived from the flow curve, which has been extrapolated to zero concentration. It is necessary to measure the flow curve at shear gradients, which are sufficiently low to allow for an extrapolation to vanishing shear rate. By comparing the experimental flow curve with a choice of theoretical ones, the rotational diffusion constant and the anisotropy factor (axial ratio) can be found. From the limiting viscosity number and the axial ratio, the particle density can be calculated.     

Komplexe von 2,6-Dimethylpyridin-1-oxid mit Lanthanidjodiden

Complexes of 2,6-dimethylpyridine 1-oxide with lanthanide iodides of the formulaeLn(2,6-LTNO)₅I₃ whereLn=La, Tb and Yb,Ln(2,6-LTNO)₄I₃ whereLn=Pr and Nd and Er(2,6-LTNO)_4.5I₃ have been prepared and characterised by chemical analysis, infrared and conductance studies. Infrared and conductance data have been interpreted in terms of dimeric (or polymeric) structures involving bridging amine oxide groups.

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Über die Synthese von 5-(o-Trifluormethylphenyl)-1H-thieno[3,4—e]-1,4-diazepin-2(3H)-onen

The synthesis of 5-(o-trifluoromethylphenyl)-1H-thieno-[3,4-e]1,4-diazepin-2(3H)-one (7) and its nitration and chlorination in pos. 8 are described.     

Berechnung von mittleren Schwingungsamplituden einiger tetraedrischer Moleküle und Ionen nach der Methode der charakteristischen Schwingungen

Mean amplitudes of vibration of a series of tetrahedralXY ₄ molecules and ions (hydrides, halides, oxides and oxoanions) have been calculated using the “Method of the Characteristic Vibrations” ofA. Müller. The results indicate that this method leads to very good values for most of the investigated species, and especially in the cases of highM _X/M_Y mass ratio.     

Die Hydrohalogenierung von Hexaphenyldigerman und die Schwingungsspektren einiger Ge2(C6H5) n X6−n -Verbindungen

The reactions of Ge₂(C₆H₅)₆ with HCl and HBr lead in nearly quantitative yields to the 1,1,2,2-tetrahalo derivatives Cl₂(C₆H₅)GeGe(C₆H₅)Cl₂ (I) and Br₂(C₆H₅)GeGe(C₆H₅)Br₂ (II), resp. The Si?Ge bond of (C₆H₅)₃SiGe(C₆H₅)₃ is cleaved under the conditions of hydrohalogenation. The vibrational spectra of Ge₂Br₆, Ge₂(C₆H₅)₆, I, and II are reported. The influence of vibrational coupling on ν GeGe in these compounds is discussed in detail, including vibrational calculations.     

Gleichverteilung und Quadratwurzelschnecke

A new proof of a theorem of W. Neiss is given that the rays of the Quadratwurzelschnecke are uniformly distributed mod 2 . The exact order of the discrepancy of the sequence is determined. Multidimensional generalizations of this sequence are also considered. It is shown that the Quadratwurzelschnecke is something like a roulette.

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Herrn Prof. R. M. Redheffer in Freundschaft zum 60. Geburtstag gewidmet     

Eine Topologie auf der Menge der endlichdimensionalen nichtassoziativen Algebren über einem lokalen Körper

Motivated by an investigation ofKuz'min [2], in this note we introduce a topology on the set of nonassociative algebras of a fixed dimensionr< over a local fieldF. We obtain a space, which is notT ₁. If the trivial algebra is removed, the remaining subspace is quasicompact. The space is homeomoprhic to the group of square classes ofF ^*; forr3 the space is notT ₁. The set of division algebras is open in.     

Maße für gerichtete Geraden und nicht-symmetrische Pseudometriken in der Ebene II

We continue our investigations started in a paper with the same title. The -length of a curve defined in this paper can be written as an integral along the curve. Furthermore, we determine necessary and sufficient conditions for the existence of a measure of orientated lines which generates a given non-symmetric pseudo-metric.

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Herrn Prof. Dr. H.-J. Kanold zum 65. Geburtstag gewidmet     

Ein asymptotischer Ausdruck für eine zahlentheoretische Funktion

Arithmetic formulae and an asymptotic expression for the order of magnitude of the arithmetic function ged (s, n) and of a generalisation of it are derived.