Computational chemistry is a rapidly evolving specialty within the field of chemistry. Computational chemistry is a subfield of chemistry that utilizes theoretical calculations to simulate properties of chemical reactions. Computation is vital to many different industries like medicine, engineering, and environmental. Despite its significance, there are currently no computational chemistry courses offered at the University of Southern Mississippi (USM). This study investigates the integration of computational chemistry into the undergraduate laboratory curriculum using WebMO. A computational laboratory exercise was developed for an organic chemistry course to help students visualize building molecules and administered to students in conjunction with their regular laboratory content using a traditional model kit to understand structure. Preliminary results indicate that, despite certain limitations, such as unfamiliarity with software and problems with the visualization of certain topics, the exercise effectively facilitated the incorporation of computational chemistry concepts into the undergraduate laboratory experience.
Amyotrophic lateral sclerosis (ALS) is a fatal neurodegenerative disease characterized by the progressive loss of motor neurons. Developing effective ALS therapeutics is challenging due to the difficulty in delivering medications to the affected motor neurons in the brain, primarily because of the blood-brain barrier (BBB). The BBB, composed mainly of lipids and proteins, restricts the entry of potentially harmful substances into the central nervous system. For a molecule to permeate this barrier, it must exhibit high solubility in lipids. The Silverman laboratory has synthesized a 1,3-dione compound with potential therapeutic benefits for ALS. However, this compound faces issues of low yield and poor BBB permeability. My goal this summer is to discover an efficient synthesis strategy for the 1,3-dione and enhance its lipophilicity to improve BBB permeability. This will involve derivatizing the hydroxyl group, a relatively non-lipophilic group, with non-polar groups such as alkyls to reduce overall polarity and increase lipophilicity. The outcomes of this study will provide insights into potential structures and synthesis pathways that could lead to an effective therapeutic agent for ALS.
