Chemistry Commons^™

Neurological Impact Of Zinc Excess And Deficiency In Vivo, Ronald Bartzatt

Chemistry Faculty Publications

Zinc is an essential mineral that can cause pathological effects whether in excess or deficiency. Zinc is a component for over 250 enzymes and is required for cell growth, cell division, and cell function. Zinc is found in muscle and bones, with the prostrate, liver, skin, and kidney having detectable levels of zinc. However, zinc present in excess or deficiency can cause significant pathology in patients that include deleterious effects neurologically. Zinc in excess in vivo can cause focal neuronal pathology, while zinc deficiency can bring about mental lethargy, neuropsychiatric disorders, and reduced nerve conduction. Zinc is assimilated within the …

Pyrimethamine Based Anti-Protozoan Agents From Isostere And Heuristic Structure-Similarity Search, Ronald Bartzatt

Chemistry Faculty Publications

Aims: To generate new medicaments for control and treatment of the parasitic protozoan Toxoplasma gondii.

Study Design: Structure similarity search and isostere search was conducted over a broad range of structure categories. Correlation and highest similarity scores were implemented to select the best drug candidates.

Place and Duration of Study: University of Nebraska, Department of Chemistry, Durham Science Center, 6001 Dodge Street, Omaha Nebraska 68182, from June 2016 to February 2017.

Methodology: Utilizing pyrimethamine as the parent compound, a broad range of similar structures and isosteres were found by applying search methods. The compounds having the highest correlation and …

Design, Synthesis And Biological Evaluation Of Novel Hedgehog Inhibitors For Treating Pancreatic Cancer, Vinod Kumar, Amit Kumar Chaudhary, Yuxiang Dong, Haizhen Zhong, Goutam Mondal, Feng Lin, Virender Kumar, Ram I. Mahato

Chemistry Faculty Publications

Hedgehog (Hh) pathway is involved in epithelial-mesenchymal transition (EMT) and cancer stem cell (CSC) maintenance resulting in tumor progression. GDC-0449, an inhibitor of Hh pathway component smoothened (Smo) has shown promise in the treatment of various cancers including pancreatic cancer. However, the emergence of resistance during GDC-0449 treatment with numerous side effects limits its use. Therefore, here we report the design, synthesis and evaluation of novel GDC-0449 analogs using N-[3-(2-pyridinyl) phenyl] benzamide scaffold. Cell-based screening followed by molecular simulation revealed 2-chloro-N1-[4-chloro-3-(2-pyridinyl)phenyl]-N4,N4-bis(2-pyridinylmethyl)-1,4- benzenedicarboxamide (MDB5) as most potent analog, binding with an extra interactions in seventransmembrane (7-TM) domain of Smo due to …

Comparative Analysis Of Antihistamines And Nonsteroidal Anti-Inflammatory Drugs (Nsaids): Properties, Structure And Prediction Of New Potential Drugs, Ronald Bartzatt

Chemistry Faculty Publications

Aims: To determine the molecular properties of common antihistamines and non-steroidal antiinflammatory agents (NSAIDs). To identify interrelationships among these two groups of drugs utilizing pattern recognition methods and statistical analysis.

Study Design: After determination of molecular properties, values thereof are examined using pattern recognition methods and other numerical analysis for underlying relationships and similarities.

Place and Duration of Study: Durham Science Center, University of Nebraska, Omaha, Nebraska from September 2016 to January 2017.

Methodology: Thirty compounds were identified as antihistamines and 27 compounds identified as NSAIDs. Properties such as Log P, molecular weight, polar surface area, etc. are determined. Molecular …

Crystal Structure Of Li3ga(Bo3)2, Robert W. Smith, Darien Holman, Eric M. Villa

Chemistry Faculty Publications

The crystal structure of trilithium gallium bis(orthoborate), Li3Ga(BO3)2, is isotypic with Li3Al(BO3)2 in a triclinic cell in space-group type P1. The three Li and the unique Ga atom are coordinated by four O atoms each in tetrahedra, and the two B atoms are coordinated by three O atoms in orthoborate triangles. Chains with composition [Ga2(BO3)4] 6 extend along the a axis. The Li atoms interleave these chains in tetrahedral interstices. A comparison is made between the structure model of the title compound and that of a previously reported model for a compound with the same composition [Abdullaev & Mamedov (1972). …

Relative Properties And Relative Potency Of Various Hydrazide Compounds That Inhibit Growth Of Mycobacterium Tuberculosis, Ronald Bartzatt

Chemistry Faculty Publications

The molecular properties of compounds expressing growth inhibition of Mycobacterium tuberculosis are determined and examined for underlying relationships by pattern recognition methods. Pattern recognition methods such as hierarchical cluster analysis will show relationships between compounds. Descriptive statistical analysis of molecular properties reveal commonality among bacteriostatic compounds. Outliers within any category of descriptor is identified by Grubb’s test. Potency of growth inhibition measured as MIC (minimum inhibitory concentration) after in vitro evaluation will be compared and analyzed. Structure moieties and their effect on activity is identified. All compounds analyzed showed substantial growth inhibition of Mycobacterium tuberculosis, having MIC values ranging from …