Peptidomimetic macrocycles are of ever-growing interest to the field of pharmacology as candidates for inhibiting supposed "undruggable" sites (such as protein-protein interactions). An important property of pharmacophores within drug development is the partition coefficient (often expressed as logP or logD), which measures the ability of a molecule to partition between aqueous and organic media, effectively expressing the ability for a drug to diffuse into a cell from the bloodstream. Our group has previously synthesized several amino acid-containing triazine macrocycles through facile three-step procedure yielding folded, sometimes dynamic, macrocycles in good yields. With twelve macrocycles, a trend in logD values has emerged, allowing for the rapid prediction of the macrocyclic conformation per its respective logD values. Each macrocycle is folded, but the extent of triazine-triazine overlap, side chain van der Waals interactions, and shielding of its central proton is reflected in the divergence of the macrocycle's logD from a central trendline. The ability to predict the macrocycle's logD values via additive, atomistic, algorithms is also shown to reveal this divergent trend. Structures of these triazine macrocycles were elucidated through proton and nOesy/rOesy NMR.

Oxidative stress is caused by the accumulation of reactive oxygen species (ROS) in the body and is
a key player in many maladies, including neurological diseases like Parkinson’s and Alzheimer’s disease.
Superoxide dismutase (SOD) metalloenzymess are capable of transforming the common ROS molecule
superoxide (O2) into less toxic species such as H2O or O2, thus protecting the body from harmful reactions of
superoxide. Synthetic metal complexes have shown promise as SOD mimics and can be effective alternatives
to therapeutic dosing of SOD enzyme for oxidative stress. In this work, we present a series of 12-membered
tetra-aza pyridinophanes (Py2N2) and the corresponding copper complexes with substitutions on the 4-position
of the pyridine ring. The SOD functional mimic capabilities of the Cu[Py2N2]Cl series were explored using a
UV-Visible visible spectrophotometric assay. Spectroscopic, potentiometric, and crystallographic methods were
used to explore how the electronic nature of the 4-position substitution affects the electronics of the overall
complex, and the SOD biomimetic activity of each complex’s activity as a SOD mimic. This work is an initial
step toward developing these Cu[Py2N2]Cl complexes as potential therapeutics for neurological diseases by
mimicking SOD’s capabilities and protecting the body from oxidative stress.

Squaraine dyes are a class of small luminescent molecules with diverse applications in physical sciences, medicine, and engineering. Although widely used, the current synthetic approaches are neither modular nor environmentally friendly. Therefore, this poster will present our efforts to develop facile, diverse, and efficient synthetic methods for squaraine dyes, based on green chemistry and sustainability principles.

Yield of protein crystallization from metastable liquid-liquid phase separation
Aisha Fahim, Shamberia Thomas, Jenny Pham, Onofrio Annunziata

The high demand in pharmaceutical and biotechnological products has motivated the need for economically sustainable alternatives to chromatography for protein purification. One promising alternative for protein purification is protein crystallization. However, protein crystallization is a complex, not well understood process. In our previous work, a new strategy for enhancing protein crystallization from metastable protein-rich droplets was examined. This requires the use of two additives. The first additive (inducer) promotes liquid-liquid phase separation (LLPS) in a protein aqueous sample. The second additive (modulator) alters the composition of droplets and their thermodynamic stability. A protocol for determining yields of LLPS-mediated protein crystallization was developed. This protocol was used to examine the effect of various inducer-modulator pairs on crystallization of lysozyme, a model protein.

As urbanization continues to fragment landscapes, wildlife become more isolated and find it harder to access the necessary resources to survive. Finding ways to connect fragmented landscapes is necessary for wildlife, but it is important to know what areas wildlife currently occupy. Trees provide valuable habitat for many species, but it is important to know what tree species are the most beneficial, and where these are located. This study used point locations of five tree species, bobcats, and coyotes to identify the density of each in Tarrant County. We identified that cedar elms have the most overlap with both bobcats and coyotes. The areas with high densities of cedar elms are the best for and bobcats, which is an indicator that they will be good for other species. Therefore these areas should be targeted for conservation and restoration.