http://utw10193.utweb.utexas.edu/Archive/RuoffsPDFs/160.pdf

Synthesis of graphene-based nanosheets via chemical reduction of exfoliated graphite oxide

A novel scoring function to estimate protein-ligand binding affinities has been developed and implemented as the Glide 4.0 XP scoring function and docking protocol. In addition to unique water desolvation energy terms, protein-ligand structural motifs leading to enhanced binding affinity are included: (1) hydrophobic enclosure where groups of lipophilic ligand atoms are enclosed on opposite faces by lipophilic protein atoms, (2) neutral-neutral single or correlated hydrogen bonds in a hydrophobically enclosed environment, and (3) five categories of charged-charged hydrogen bonds. The XP scoring function and docking protocol have been developed to reproduce experimental binding affinities for a set of 198 complexes (RMSDs of 2.26 and 1.73 kcal/mol over all and well-docked ligands, respectively) and to yield quality enrichments for a set of fifteen screens of pharmaceutical importance. Enrichment results demonstrate the importance of the novel XP molecular recognition and water scoring in separating active and inactive ligands and avoiding false positives.

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Extra Precision Glide: Docking and Scoring Incorporating a Model of Hydrophobic Enclosure for Protein-Ligand Complexes

Recent developments in isocyanide based multicomponent reactions in applied chemistry

Multicomponent reactions (MCRs) are fundamentally different from two-component reactions in several aspects. Among the MCRs, those with isocyanides have developed into popular organic-chemical reactions in the pharmaceutical industry for the preparation of compound libraries of low-molecular druglike compounds. With a small set of starting materials, very large libraries can be built up within a short time, which can then be used for research on medicinal substances. Due to the intensive research of the last few years, many new backbone types have become accessible. MCRs are also increasingly being employed in the total synthesis of natural products. MCRs and especially MCRs with isocyanides offer many opportunities to attain new reactions and basic structures. However, this requires that the chemist learns the “language” of MCRs, something that this review wishes to stimulate.

Multicomponent Reactions with Isocyanides.

Brazilian plant extracts belonging to 16 species of 5 different families (71 extracts) were tested against the stable DPPH (2,2-diphenyl-1-picryl-hydrazyl-hydrate) free-radical. The ability to scavenge DPPH radical was measured in these experiments by the discoloration of the solution. Ginkgo biloba and rutin, commonly used as antioxidants for medical purposes, were used as standards. Based on our results, we can say that as a general rule the ethanol extracts of plants belonging to the Verbenaceae family showed lower EC50 values than the other plant extracts. Among the partitions, the more polar ones (ethyl acetate and n-butanol) are those that generally have higher antioxidant activity (AA). Copyright © 2001 John Wiley & Sons, Ltd.

Screening of Brazilian plant extracts for antioxidant activity by the use of DPPH free radical method

We evaluated free radical scavenging activity of the water, methanol and chloroform extracts of propolis in 1,1-diphenyl-2-picrylhydrazyl (DPPH) free radical and xanthine-xanthine oxidase (XOD) generated superoxide anion assay systems. The free radical scavenging activity guided fractionation and chemical analysis led to the isolation of a new compound, propol (3-[4-hydroxy-3-(3-oxo-but-1-enyl)-phenyl]-acrylic acid) from the water extract, which was more potent than most common antioxidants such as vitamin C and vitamin E (alpha-tocopherol) in these assay systems.

Potent free radical scavenging activity of propol isolated from Brazilian propolis.

The Structures of 1H‐Cyclopropabenzene and Its 1,1‐Bis(triisopropylsilyl) Derivative

Nickelacyclobutabenzene Compounds by Oxidative Addition of Cyclopropabenzene to Nickel(0) Compounds

The synthesis of 1 by reaction of phenanthro[9,10-c]-1,2,5-selenadiazole with ethylmagnesium-bromide and TeCI₄ is described; the X-ray structure analysis is reported.

Synthese und Röntgenstrukturanalyse des Phenanthro[9,10-c]-1,2,5-telluradiazols / Synthesis and X-Ray Structure Analysis of Phenanthro[9,10-c]-1,2,5-telluradiazole

Richard Neidlein

Papers

Potent free radical scavenging activity of propol isolated from Brazilian propolis.

The Structures of 1H‐Cyclopropabenzene and Its 1,1‐Bis(triisopropylsilyl) Derivative

Nickelacyclobutabenzene Compounds by Oxidative Addition of Cyclopropabenzene to Nickel(0) Compounds

Synthese und Röntgenstrukturanalyse des Phenanthro[9,10-c]-1,2,5-telluradiazols / Synthesis and X-Ray Structure Analysis of Phenanthro[9,10-c]-1,2,5-telluradiazole

Aminoguanidine inhibits albuminuria, but not the formation of advanced glycation end-products in skin collagen of diabetic rats.