Chemotherapeutic Discovery, Biological Testing, and Computational Analysis
Pulmonary aspergillosis is a respiratory disease that can range from mild to fatal depending on the state of an individual’s immune system. Milder manifestations of pulmonary aspergillosis include allergic bronchopulmonary aspergillosis (ABPA), and chronic pulmonary aspergillosis (CPA). These forms tend to cause fatigue, difficulty breathing, and hemoptysis. The most lethal diagnosis, invasive aspergillosis (IA), can cause respiratory failure, neurological conditions, and multiorgan failure, depending on where the infection spreads.
The mortality rate for these individuals ranges from 20-90% and it is postulated that there are roughly 3 million cases of CPA worldwide every year. These numbers will only continue to grow if factors such as limited drug therapies, antifungal resistant strains, and the influx of individuals with compromised immune systems continue. While aspergillus is commonly found in the lungs of healthy adults, pulmonary aspergillosis can manifest if the individual who inhales spores is immunocompromised or has been infected with SARS-CoV2.
We seek to discover new targets of opportunity that may lead to better treatments for this and other diseases using the chalconoid pharmacophore.
Discover more details:
Bailey, N.; Atanes, A.; Ashburn, B.O. (E)-3-(4-Chlorophenyl)-1-(2-fluoro-4-methoxyphenyl)-2-propen-1-one. Molbank, 2021, 2021, M1184.
Ashburn, B.O. “Computational Analysis of a Series of Chlorinated Chalcone Derivatives.” Computational Chemistry, 2019, 7, 106.
Amato-Ocampo, J.; Carrillo, R.; Kae, H.; Ashburn, B.O. “Synthesis and Antimicrobial Evaluation of a Series of Chlorinated Chalcone Derivatives.” Int. Journal of Pharmacy and Pharmaceutical Research, 2018, 13, 112.
Nootropic Nutritional Supplement Analysis
Nutritional supplementation is $120+ billion global industry, with energy and cognitive enhancement products constituting a quarter of that amount. However, these products are not regulated by the Food and Drug Administration (FDA) and manufacturers typically make bold, unsubstantiated claims of product efficacy. Unbiased, neutral-party evaluation is vital for public health safety.
We model the absorption of energy-enhancing, nootropics (theacrine and methylliberine) through the use of an octanol/water mixed solvent system and UV-Vis spectrophotometry to determine their lipophilicity, a valuable pharmacological and toxicological property which is used to determine how well a molecule is absorbed through cellular membranes from extracellular fluid into the cell. Using density functional theory computations these compounds are also studied in silico.
Discover more details:
Le, D.J.; Morimoto, P.; Ashburn, B.O. “Lipophilicity Determination of Energy-Enhancing, Nootropic Supplements.” Native Science Report, October 2020.
Ashburn, B.O.; Le, D.J.; Nishimura, C.K. “Computational Analysis of Theacrine, A Purported Nootropic and Energy-enhancing Nutritional Supplement.” Computational Chemistry, 2019, 7, 27.