combinatorial librarysolubility data docking solubility models synthesis solvent selection biological recrystallization assaymelting point modelsmelting point The big picture data
combinatorial librarysolubility data docking solubility models synthesis solvent selection biological recrystallization assaymelting point modelsmelting point Oral Roberts University data undergraduate research
David Bulger MD/PhD Student TennesseeCameron Neylon Solubility Measurements and UgiBiophysicist RAL Product Synthesis at ORU, Drexel, and RAL Submeta ONS Award Winner, BOE Award Winner Supervisors: Robert Stewart, Lois Ablin, Bill Collier, Joel Gaikwad, Jean-Claude Bradley, and Cameron Neylon
Lacey Condron Chemistry Major Lizzie ClarkNursing Major Samantha Gaines, Lizzie Clark, and Lacey Condron Solubility Measurements and Solubility Modeling at ORU Supervisors: Ken Weed, Lois Ablin
Daryl Charron, Alejandro Hernandez, Maria Hernandez, Jesse Patsolic, Matthew WilsonCluster Computer Construction and In-Silico Docking at ORU Supervisors: Ken Preston
combinatorial librarysolubility data docking solubility models synthesis solvent selection biological recrystallization assaymelting point modelsmelting point Let’s focus data
Can the solvents used to recrystallize compounds in organic teaching labs be improved? Trans-dibenzalacetone Aldol condensation between two molecules of benzaldehyde and one molecule of acetone [Matthew McBride: Undergraduate Research Assistant - Drexel]
First recrystallized in ethyl acetate in 1906: Straus and Ecker, Ber. 39, 2988 (1906) Recrystallized in ethyl acetate in Organic Syntheses
Enter compound identification and desired parameters
How does it work?1. Look up the solvent boiling point2. Look up the room temperature solubility or predict it via measured orpredicted Abraham descriptors3. Look up the solute melting point or predict it via a model4. Use the melting point and the solubility at room temperature to predictthe solubility at boiling5. Calculate the predicted recrystallization yield
Lists solvents and their predicted recrystallization yield.Prediction is generated by the temperature dependentsolubility curves.
ethyl acetate (predicted yield of 72%) vs ethanol (predicted yield of 93%) ethyl acetate 2.06M 0.62M ethanol 1.1M 0.09M
Dibenzalacetone derivatives docking against tubulin (paclitaxel site)
Derivatives of dibenzalacetone may be synthesized by altering the aldehyde used From a library of derivatives, the following compound was the top hit for the docking site of Taxol Uses phenanthrene-9-carboxaldehyde
Perform a Reaxys search to determine availability of synthesis procedures No results [Matthew McBride: Undergraduate Research Assistant - Drexel]
(http://usefulchem.wikispaces.com/EXP286) Used methanol and benzene Melting Point: 264-265 C [Matthew McBride: Undergraduate Research Assistant - Drexel]
AcknowledgementsORU Biology and Chemistry FacultyJean-Claude Bradley (Drexel)Cameron Neylon (RAL)Antony Williams (RSC ChemSpider)Evan Curtin (Drexel)Matthew McBride (Drexel)ORU research assistants: David Bulger, DarylCharron, Lizzie Clark, Lacey Condron, SamanthaGaines, Alejandro Hernandez, Maria Hernandez, JessePatsolic, and Matthew Wilson
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