Evolutionary chemistry approach toward finding novel inhibitors of the type 2 diabetes target glucose-6-phosphate translocase

A genetic algorithm (GA), driven by experimentally determined biological activities as a feedback fitness function, was used to propose novel small molecules as inhibitors of glucose-6-phosphate translocase (G6PT) in iterative rounds of evolutionary optimization. A straightforward polymer-supported synthetic sequence was implemented to synthesize molecules proposed by the GA, and the biological activities of the compounds were determined by a microsomal assay. Additional compound design strategies were integrated, such as Tanimoto similarity-based selection of starting materials and transfer of favored structure elements into a new chemical scaffold to identify more active and selective inhibitors.     

Mesophase behaviour and thermal stability of octa-alkoxy substituted phthalocyaninatocobalt (II) complexes

Cobalt (II) phthalocyanines substituted with eight alkoxy chains in the peripheral (2, 3, 9, 10, 16, 17, 23, 24) positions were prepared. The alkoxy chain length was varied between n-butyloxy (C₄H₉O) and n-octadecyloxy (C₁₈H₃₇O). Studies by polarizing optical microscopy and high temperature X-ray diffraction revealed that all the complexes are liquid crystalline and that they exhibit a hexagonal columnar mesophase (Col_h). Transition enthalpies were determined by differential scanning calorimetry. The clearing point could only be observed for compounds with a chain length longer than C₁₃H₂₇O. Both the melting and clearing points decrease with increasing chain length. The transition temperatures of these discotic metallomesogens are higher than those of the corresponding metal-free phthalocyanines, but are comparable with those of the corresponding copper (II) compounds. The thermal decomposition of the compounds was studied by thermogravimetry.     

Classical Klingenberg generalized quadrangles

Research supported by I.W.O.N.L. grant no. 840037.     

Reactions of n-sulfinyl-p-toluenesulfonamide with alcohols

N-Sulfinyl p-toluenesulfonamide (1) reacted with triaryl- and diarylmethanols to give predominantly N- substiuted sulfonamides and SO₂ presumably via carbonium ion intermediates. When carbonium ion forming alchols, such as t-BuOH and Ph₂C(Me)OH, were used the predominant products were alkenes and p- toluenesulfonamide. Allytic alcohols afforded N- substiuted sulfonamides along with dienes andp-toluenesulfonamide. Alcohols which could not predictably give relatively stable intermediate carbonium ions, gave either dialkyl sulfites or dialkyl eithers, along with p-toluenesulfonamide. In one case, namely with 9-phenylfluorenol the 1:1 adduct with 1 (an amidosulfite) was isolated. A mechanism for the reactions is proposed.     

Optimal operation for a bi-fuel thermal power plant by mathematical programming

This study is an attempt to provide the management of the Electricity Generating Authority of Thailand with an effective tool for determining the best operation of thermal units. A bi-fuel thermal power plant at North Bangkok, consisting of three thermal units, is considered. One of these units is adaptable to both lignite and fuel oil use, while the others use only fuel oil. A general optimization model, applicable to most power plants, is developed and a simplified version is applied to the North Bangkok Power Plant. A 0–1 mixed integer linear programming technique is used to find a method of operating the thermal units, which minimizes total fuel costs. Comparing the optimal solutions with actual operating strategies shows that savings in costs can be realised by implementing the model solution. Moreover, since the framework developed is quite general, it may be usefully applied to other power plant studies.     

Stereochemical aspects of proton chemical shifts. III—Configurational assignments in pentacyclic systems without recourse to a karplus equation

It is shown that in contrast to the use of coupling constants, chemical shift criteria may lead to unambiguous structural elucidations in pseudorotational frameworks (pentacycles, heptacycles, etc.).     

Zur Quantentheorie der stimulierten RAMAN-Streuung in Molekülkristallen. II. Spezielle Fälle eines stationären RAMAN-Oszillators

Two kinds of stationary RAMAN oscillators are investigated theoretically for molecular crystals. The calculations are done firstly for the generation of one first order anti-STOKES mode and secondly for the generation of one second order STOKES mode. By using a quantum theoretical model described in an earlier paper for treatment of molecular crystals RAMAN scattering is assumed to be polariton scattering. Within this framework coupled nonlinear equations for the polariton operators of the excited modes are derived, stationary occupation numbers for the different modes and threshold conditions are calculated. The influence of phase fluctuations of the pump wave on the line widths of the RAMAN modes are investigated.