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Rapid Scaffold Decoration of Dihydropyrimidine Derivatives by Microwave-Assisted Solution Phase Synthesis
Doris Dallinger, Alenka Lengar, Bogdan Khanetskyy, Bimbisar Desai and C. Oliver Kappe. Karl-Franzens-University Graz

In recent work we have reported the generation of a diverse library of DHPMs, employing an automated, sequential microwave-assisted solution phase strategy. We now present the high-speed microwave scaffold decoration around the DHPM heterocyclic core exploiting the diversity on at least six positions.

Traceless Solid Phase Synthesis of Bicyclic Dihydropyrimidone Libraries Using Microwave-Assisted Cyclization Cleavage
Rolando Pérez, Doris Dallinger and C. Oliver Kappe. Karl-Franzens University

This poster presents a variation of the Biginelli condensation using methyl 4-chloroacetoacetate as the building block both in solution and in solid phase. This modification allows the rapid entry into a variety of bicyclic heterocyclic ring scaffolds.

Comparison of Pharmacophore Searching Methods for Potential Inhibitors of Tyrosine Kinases
Obdulia Rabal, Steffen Renner, Tina Grabowski, José I. Borrell, Gisbert Schneider and Jordi Teixidó. Grup d’Enginyeria Molecular, Institut Químic de Sarrià (IQS), Universitat Ramon Llull and Johann Wolfgang Goethe-Universität, Institut für Organische Chemie & Chemische Biologie

Three pharmacophore searching methods were applied to finding potential ATP-competitive inhibitors of the Tyrosine Kinase family: i) manual pharmacophore modeling (MOE), ii) “fuzzy” pharmacophore models (SQUID), and iii) similarity searching based on correlation-vector representations of potential pharmacophore-points (CATS3D).

Computational Model of the Anthracycline-Binding Site in Carbonyl and Aldo-Keto Reductases: a Structural Basis for Designing Inhibitors
M.Cristina De Rosa, Alvaro Mordente, Cristiana Carelli Alinovi and Bruno Giardina . Institute of Biochemistry and Clinical Biochemistry and C.N.R., Institute of Chemistry of Molecular

The aim of this work was to investigate the interaction mechanism of the anthracyclines with the cytosolic reductases. Predictive models have been constructed by means of a molecular docking study, that offer utility in guiding the rational design of inhibitors of reductase activity.

Rapid Generation of Polymer-Bound Enones by Microwave-Assisted Solid-Phase-Synthesis
Gernot A. Strohmeier and C. Oliver Kappe. Karl-Franzens University of Graz

We have shown that two important reactions in solid-phase synthesis can be easily accelerated by the assistance of microwave irradiation. Acetoacetylations were performed in 1-5 minutes instead of 18 hours. Knoevenagel condensations were acceptably reduced from 1-3 days to one hour. The increased temperatures didn’t reduce the purity of the final products.

Docking Studies and Ligand Recognition for Allosteric Modifiers of Hemoglobin
M.Cristina De Rosa, Donato Mosca, Cristiana Carelli Alinovi and Bruno Giardina. Catholic University Rome

Oxygen binding affinity of hemoglobin can be modulated by various natural and synthetic allosteric effectors. There is considerable interest in designing agents that produce low-affinity Hbs. Such agents have several potential clinical applications. The aim of this study is to show how a molecular docking strategy can be successfully used to investigate the inhibition mechanism of these synthetic compounds.

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