Biologically active compounds, design

Tu S, Zhu X, Zhang J et al (2006) New potential biologically active compounds design and an efficient synthesis of N-substituted 4-aryl-4, 6, 7, 8-tetrahydroquinoline-2, 5(1H, 3H)-diones under microwave irradiation. Bioorg Med Chem Lett 16 2925-2928... 

Kanematsu K. Molecular Design and Syntheses of Biologically Active Compounds Via Intramolecular Allene Cycloaddition Reaction Strategy Rev. Heteroat. Chem. 1993 9 231-259... 

Lipophilicity is an important consideration in the design of biologically active compounds because it often controls absorption, transport, or receptor binding that is, it is a property that can enhance the bioavailability of a compound. The presence of fluorine in a substituent gives rise to enhanced lipophilicity. 

In this case study, we will start with a known molecule (for example, Corticosterone), use the property estimation features in ProPred [Marerro (2002)] to create free attachments in the molecule (that is, create a backbone). The Backbone is then transferred to ProCamd, where terminated structures will be generated. In this way structures of synthetic candidates of a lead biologically active compound may be identified through molecular design. 

However, from the theoretical point of view it is necessary at first to clear up the properties of the parent compound. These data would help to elucidate the role of fullerene core itself and the input of substituents into different biological properties, which in turn can help to plan the design of new biologically active compounds of these series in a more rational way. 

Methods by which to find a biologically active compound may be classified as (a) random selection/screening (b) directed synthesis (c) natural product models and (d) biorational design. Allelochemical research can be considered as a natural product model. Generally, natural pesticides such as allelochemicals can be the biological compound(s) itself or products or parts of plant tissues. 

The results of this research work were published in more than 30 papers, dealing not only with the synthesis of biologically active compounds but with carbohydrate research of a high level, too, as Vargha s decision that pharmaceutical research has to go hand-in-hand with fundamental research was most definitely adhered to in this field of chemistry. During the synthesis of especially designed carbohydrate derivatives, side reactions leading to unknown compounds, the structure of which had to be established, were frequently observed. In this way, several new reactions were discovered and later successfully employed with other carbohydrate derivatives. 

In recent years, quantitative procedures have been developed for the structure-activity correlation studies of biologically active compounds. Among them, the Hansch approach has been most widely and effectively used and sometimes successfully applied to design novel compounds of potent activity. 

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