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Flavonoids are polyphenolic compounds that occur ubiquitously in foods of plant origin. Some of these molecules exhibit various physiological activities. Among existing drugs, there are a huge number of compounds bearing a flavonoid-related skeleton. Because of the relevance for pharmaceutical research, it would be beneficial to collect these compounds into(More)
Molecular dynamics and full structure LocalSCF semi-empirical quantum mechanics calculations of receptor-ligand complexes were carried out to investigate structure-activity relationship for the papain hydrolysis of a series of N-benzoylglycine esters and reinterpret traditional QSAR descriptors using detailed structural information. A correlation of(More)
Virtual screening was carried out against 21 biological targets related to depression by support vector machine classification using the same atom-type descriptors. The models were effective as 0.2-0.8 of theoretical enrichments of the external test data sets could be achieved, depending on the target. The set of predicted active molecules had large(More)
Flavonoids are polyphenolic compounds that exist ubiquitously in foods of plant origin. Flavonoids show various interesting biological activities, such as removal of oxygen radical, anti-cancer action, improvement of high blood pressure, antibacterial, antibiotic and anti-allergy actions. So far, over 4000 structurally unique flavonoids have been isolated(More)
Characterization of chemical libraries is an essential task in everyday chemoinformatics practice. This study describes some potential uses of network visualization and analysis methods to identify distinguished members of compound libraries. Molecules were ordered into networks by their structural similarity defined by molecular fingerprints. Various(More)
Over the past several decades, thousands of natural organic compounds have been isolated from foods, and the information about their structures and biological activities has been accumulated. Despite the long research history of food products and their potential great promise as a medicine and functional food, the systematic research and development have(More)
Full characterization of the crystal structures of the racemate, nonracemate (20% ee), and pure enantiomer of [2-[4-(3-ethoxy-2-hydroxypropoxy)phenylcarbamoyl]ethyl]trimethylammonium p-bromobenzenesulfonate (NBMe3), which has successfully shown an unusual enantiomeric resolution phenomenon, "preferential enrichment," was achieved by means of X-ray(More)
The crystal structure of (+/-)-[2-[4-(2-hydroxyhexyloxy)phenylcarbamoyl]ethyl]dimethylsulfonium p-chlorobenzenesulfonate [(+/-)-SCC], which failed to effect preferential enrichment due to the chemical modification of the prototype (+/-)-[2-[4-(3-ethoxy-2- hydroxypropoxy)phenylcarbamoyl]ethyl]dimethylsulfonium p-chlorobenzenesulfonate [(+/-)-SC] showing(More)
The mechanism of Preferential Enrichment, an unusual enantiomeric resolution phenomenon observed upon recrystallization of a series of racemic crystals which are classified as a racemic mixed crystal with fairly ordered arrangement of the two enantiomers, has been studied. On the basis of the existence of polymorphs and the occurrence of the resulting(More)