Catalyst/Hypo

Results of Our Pharmacophore Model Research with Catalyst-Hypo-Gen and HypoRefme 354... 

Tel. 415-903-3900, fax 415-961-0584, e-mail support(5)biocad.com Catalyst/Hypo for building molecular models, systematic conformational searching, and statistical fitting of 3D structural features to bioactivities. Phar-macophoric hypotheses can be used to search for matches in databases of 3D structures. Catalyst/Info for managing databases of ID, 2D, and 3D data. Silicon Graphics and networked Macintosh and PCs. 

Figure 6 Screen from Catalyst displaying an angiotensin II blocker pharmacophore developed by Peter Sprague using Catalyst/HYPO (top). A hit, angiotensin inhibitor Zolasartan from Derwent s World Drug Index database, retrieved with this chemical function-based 3D query (bottom)...

At this stage, the next breakthrough in this technology is expected to be in the automated pharmacophore hypothesis generation area. Such hypotheses can then be used not only to search databases but also to predict activities, as in the case of Catalyst/HYPO. 

Pour a small pile (approximately the size of a dime) of potassium ferricyanide crystals into a small white plastic container. Add about 90.0ml of water, then a splash of plain hypo. The splash will vary based on desired contrast of the mixture. The hypo acts as a catalyst, but ultimately neutralizes the bleach. A solution strong in ferricyanide and low in hypo is fairly contrasty. One lower in ferricyanide and higher in hypo is lower in contrast and slower acting. With experience, you will be able to judge bleach strength by its color saturation. 

Amongst other inorganic catalysts are to be included the iodides 9 (also bromides and chlorides but less active) and chromates or dichromates. The agent in the former case appears to be the iodide ion, the mechanism of the reaction probably involving oxidation to hypo-iodite which then reacts with more hydrogen peroxide with formation... 

Although pharmacophore mapping can be completed manually in simple and straightforward cases, most of the applications require the automated generation of pharmacophore. There are several software suites available for this purpose. HipHop and Hypo-Gen are both featured by the Catalyst package. ... 

Derivation (1) By-product of soap manufacture (2) from propylene and chlorine to form allyl chloride, which is converted to the dichlorohydrin with hypo-chlorous acid this is then saponified to glycerol with caustic solution (3) isomerization of propylene oxide to allyl alcohol, which is reacted with peracetic acid, (the resulting glycidol is hydrolyzed to glycerol) (4) hydrogenation of carbohydrates with nickel catalyst (5) from acrolein and hydrogen peroxide. 

Catalyst Sect mV H2 exp. -> 900K pmol g-i Sce02 (hypo 1) m g-i Sce02 (hypo 2) -mV Reduction extent (%)... 

Fradet and co-workers reported on the thermal ROP of y-carboxyethyl- s-caprolactam and y-aminoethyl- s-caprolac-tam (compare Scheme 7). Both monomers were polymerized in bulk at 250 °C. In both cases, the authors observed that monomer conversion was limited and did not exceed a plateau value of 0.53 (after a reaction time of 3 h) or 0.57 (after 30 min) for y-carboxyethyl- s-caprolactam and y-aminoethyl- s-caprolactam, respectively. The limiting monomer conversion was ascribed to ring-chain equilibria in both cases. The polymerizations could be accelerated by the addition of polyamidation catalysts, such as phosphorous and hypo-phosphoric acids, but no change of the maximum monomer conversion was observed. In a control experiment, 4-aminoethyl-1,7-heptanedioic acid was polymerized via thermal polymerization however, this only resulted in a low molecular mass compound. This was attributed to the much faster rate of the intra- versus the intermolecular amidation reaction. Cross-linked material was obtained, when both monomers were heated for a prolonged time, and loss of NH3 was observed, which was ascribed to amidine formation and deamination. 

The other catalyst supports as a nonstoichiometric mixture of several titanium oxide phases that have hypo-d-electron character have an ability to interact with inert noble metals, like platinum, changing additionally the catalytic activity of the platinum as catalyst. However, very low specific surface area (the maximum value referred is 15 m g ) prevents high dispersion and good compositional homogeneity of the catalyst clusters which is an important request for the activity of the catalyst. 

M. Uyanik, D. Suzuki, T. Yasui, K. Ishihara, In situ generated (Hypo)Iodite catalysts for the direct a-oxyacylation of carbonyl compounds with carboxylic acids, Angew. Chem. Int. Ed. 50 (2011) 5331-5334. 

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