Biological Properties of Compounds

The NCI DIS 3D database (http //dtp.nci.nih.gov/docs/3d database/dis3d.html) is a collection of 3D structures for over 400,000 compounds which was built and is maintained by the Developmental Therapuetics Program Division of Cancer 

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EPA. 1985b. Silver. Chemical, physical and biological properties of compounds present at hazardous waste sites. Washington, DC US Environmental Protection Agency, Office of Waste Programs and Enforcement. PB89-132203. 

The concept of flexibility is a widely used qualitative term in chemistry since molecular flexibility influences the chemical and biological properties of compounds as well as their interactions with other molecules. 

Of the three possible tetrazine systems, the 1,2,4,5-tetrazines, also called s-tetrazines or sym-te-trazines, are by far the most intensively studied class of compounds. To date approximately 2,000 publications on the chemistry as well as the physical, spectroscopic or biological properties of compounds with this structure have been published. The parent compound 1,2,4,5-tetrazine (la) was prepared in 1900 by Hantzsch and Lehmann1 and since then a broad variety of derivatives have become known. 

Ribeiro and Schieber (2010) published a review about the bioactive compounds of mango. The authors explored this fruit as an important source of health-promoting bioactive compounds, including ascorbic and dehydroascorbic acids, carotenoids, phenolics compoimds, fiber, terpenoids, among others. They also describe a number of studies on the biological properties of compounds found in all parts of the mango plant, suggesting their beneficial effects on human health, particularly as antioxidants. 

In the case of chemoinformatics this process of abstraction will be performed mostly to gain knowledge about the properties of compounds. Physical, chemical, or biological data of compounds will be associated with each other or with data on the structure of a compound. These pieces of information wQl then be analyzed by inductive learning methods to obtain a model that allows one to make predictions. 

The most important task of modeling is prediction. The model itself is needed for evaluating the biological activities (and/or physical properties) of compounds, where it is either difficult or costly to measure the activities experimentally. 

The antitumor activity displayed by the mitosanes and many synthetic aziridines stems from their ability to act as alkylating agents which chemically modify (crosslink) DNA. For this reason, a large number have been screened for antitumor activity, the mechanism of which has been the subject of considerable research effort <75CJC289l). An excellent account of the broad spectrum of biological properties of a multitude of compounds containing the aziridinyl moiety has been published [Pg.93]

Chemistry and biological properties of polyfunctional indole-3-carbinol derivatives [l-(indol-3-yl)glycerols and related compounds, (3-hydroxytryptamines, and ascorbigens] 95F369. 

Of these, the 2(5//)-furanones 2 are perhaps the compounds having the most interesting synthetic and biological importance. The synthesis and properties of compounds 2 have recently attracted much attention. The 2(5//)-furanone fragment is present in a wide variety of biologically active natural products (84MI1) moreover these furanones possess utility as valuable synthetic intermediates (86T3715). 

Many new drugs are discovered by studying the properties of compounds found in plants or other materials that have been used as medicines for centuries (Fig. F. 1). Once chemists have extracted a biologically active compound from a natural product, they identify its molecular structure so that it can be manufactured. This section focuses on the first step in identifying the molecular structure, the determination of the empirical and molecular formulas of the compound. 

Arakawa Y, Wada O (1993) Biological properties of alkyltin compounds. In Sigel H, Sigel A, eds. Metal ions in biologioal systems. Vol. 9. New York, NY, Marcel Dekker, pp. 101-136. 

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