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Molecular Modeling: Activities

Chemical molecular modeling - Dr. Izydore’s group has used molecular modeling in organic-medicinal chemistry to study conformations of derivatives of substituted heterocyclic compounds including 1,2,4-triazolidine-3,5-diones, 1,3,5-triazabicyclo[3.1.0]hexane-2,4-diones and 1,3,5-triazine-4,6-(1H,5H)-diones. ,   The group has used computer modeling to perform non-receptor-based CADD studies on a number of classes of heterocyclic compounds that are pharmacologically active as hypolipidemic, cytotoxic, and anti-inflammatory agents in order to help determine which derivatives of each class of compounds to synthesize to enhance their pharmacological activities.  The proposed project includes studies that will be applied to classes of compounds that group has synthesized in recent years .  The compounds include 2,4-azetidinediones and aza-, diaza-, and triazabicyclo[3.1.0]hexane-2,4-diones.  These compound classes have rigid rings that will allow them to be aligned well on each other.  Dr. Wendell Wilkerson’s group has been working on the rational design using QSAR methodologies, synthesis, and pharmacologically evaluation of a series of N-substituted 8-methoxy-10,11-dihydro-dibenzo[b,f]thiepin-10-yl]-piperazine derivatives as potential drugs for the treatment of hypertension. The ultimate goal of this research is to identify new N-substituted 8-substituted-10,11-dihydro-dibenzo[b,f]thiepin-10yl-piperazine derivatives that may be orally active in treating hypertension in man via the vasodilation mechanism of action.