Quantifying the Impact: White Nose Syndrome and Bat Population Dynamics

Type: Graduate
Author(s): Hongzhen Wu Biology
Advisor(s): Jiao Jing Biology
Location: SecondFloor, Table 6, Position 3, 11:30-1:30

White-nose syndrome (WNS), caused by a fungus called Pseudogymnoascus destructans, has caused dramatic declines in North American bat populations, with mortality rates exceeding 90% in some species. WNS has spread widely, now to southern regions such as Texas, and presents new challenges for disease modeling due to differences in climate and bat hibernation behavior. This study developed a open patch epidemiological model integrating bat populations from the Northeastern United States to examine how migration and disease exposure affect population dynamics. By modifying a standard SIR model, we analyzed interactions between wild and robust bat genotypes at varying levels of migration and frequency of disease pulses. Preliminary findings suggest that increased migration favors robust genotypes, while frequent disease pulses initially favor robustness but may eventually penalize it if disease prevalence remains low. These insights enhance our understanding of regional disease dynamics and provide a framework for conservation strategies aimed at mitigating WNS-driven biodiversity loss.

DIRECT ARYLATION OF UNACTIVATED ARENE USING EARTH ABUNDANT IRON/TETRA-AZA MACROCYCLIC COMPLEX

Type: Graduate
Author(s): Tahmina Afroz Chemistry & Biochemistry
Advisor(s): Kayla Green Chemistry & Biochemistry
Location: SecondFloor, Table 7, Position 3, 1:45-3:45

DIRECT ARYLATION OF UNACTIVATED ARENE USING EARTH ABUNDANT IRON/TETRA-AZA MACROCYCLIC COMPLEX
The development of sustainable catalytic systems for carbon–carbon bond formation is of critical importance in modern synthetic chemistry. This study presents an iron-based catalytic system employing tetra-aza macrocyclic ligands as a cost-effective and environmentally benign alternative to palladium in direct arylation reactions. Using [Fe²⁺L6(Cl)₂] as the catalyst and molecular oxygen as the terminal oxidant, the direct C(sp²)–C(sp²) coupling of pyrrole with substituted phenylboronic acids was achieved under mild conditions, yielding 2-phenylpyrrole and its derivatives with moderate efficiency (up to 62%). The catalyst displayed broad substrate scope and functional group tolerance, effectively accommodating halogen, nitro, alkyl, and methoxy substituents. Mechanistic studies excluded a radical-mediated pathway and instead supported a non-radical oxidative mechanism involving an iron(III)-hydroperoxo intermediate. These findings underscore the potential of earth-abundant iron complexes in sustainable cross-coupling chemistry and set the stage for further exploration in heterocycle functionalization and pharmaceutical scaffold development.

Towards a Comprehensive Benchmark of Quantum Mechanical pKa Prediction: Conformational Sampling, Model Solvent, Basis Set, Density Functional, and Empirical Corrections for the SAMPL7 Dataset

Type: Graduate
Author(s): Donatus Agbaglo Chemistry & Biochemistry Minh Ho Biology
Advisor(s): Benjamin Janesko Chemistry & Biochemistry

Fight Against Alzheimer’s: Developing a New Generation of Multifunctional Drug Therapeutics Using Pyridine-Containing Tetra-Aza Macrocycles

Type: Undergraduate
Author(s): Saba Anjum Chemistry & Biochemistry Shrikant Nilewar Chemistry & Biochemistry
Advisor(s): Kayla Green Chemistry & Biochemistry
Location: Basement, Table 1, Position 1, 11:30-1:30

Oxidative stress is associated with the development and progression of neurodegenerative diseases, including Alzheimer’s, but there are no approved drug therapeutics that effectively target oxidative stress in Alzheimer’s. The Green Research Group has previously synthesized and reported a pyridine-containing tetra-aza macrocycle, L2, which acts as a multifunctional antioxidant agent by targeting oxidative stress directly through radical scavenging and metal ion chelation as well as catalytically through activation of the Nrf2 pathway. While multiple preliminary studies conducted on L2 have confirmed its potent antioxidant activity, its high hydrophilicity results in reduced blood-brain barrier permeability, which is a concern when designing drug therapeutics for neurodegenerative diseases. It is hypothesized that incorporating a self-immolative linker onto L2 will result in increased blood-brain barrier permeability while maintaining antioxidant activity under physiological conditions.

Shape-shifting Molecules: The Search for Low Cost, Ring-shaped Drugs

Type: Undergraduate
Author(s): Grace Bobo Chemistry & Biochemistry Liam Claton Chemistry & Biochemistry
Advisor(s): Eric Simanek Chemistry & Biochemistry
Location: Third Floor, Table 10, Position 1, 11:30-1:30

The shape of a drug will determine how it interacts in the body. For it to work, it must dissolve, be absorbed into the bloodstream, avoid breakdown, enter the cell and bind to its target. Each of these steps likely requires a different shape. The pharmaceutical industry has historically only focused on the shape required to bind the target. This research has identified molecules that can readily adopt multiple shapes. These ring-shaped molecules (called macrocycles) represent a new model for drug design. Usual drugs (ie ibuprofen) are small and interact with a specific target to stop a chemical reaction. Macrocycles can work by an additional mechanism. They are larger and can interfere with interactions between proteins but are still small enough to travel the body. The preparation of these macrocycles is inexpensive and quick, properties that are important for the pharmaceutical industry. This poster describes the design and synthesis of a macrocycle and an analysis of the shapes that it adopts.