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News — Data from the  show there were about 107,000 drug overdose deaths in the United States in 2023. Of those, about 75 percent, or 81,000, involved opioids.

Lauren Jones ’22.

With the aim of reducing those statistics, Lauren Jones ’22, who is in a post-baccalaureate at Harvard University, Brenna Outten ’22, a third-year doctoral student at Caltech and Leah Juechter ’24, who is working temporarily as a medical assistant, used computational chemistry as undergraduates at Furman to study the impacts of synthetic opioids.

Their work, with collaborators at Hendrix College and California State University, Los Angeles, was published in December in .

To say the project was formative for Jones and Outten is an understatement. They laid the foundation for the study during the height of COVID when traditional wet labs were all but shuttered.

“It’s amazing we were able to continue the work virtually during the pandemic,” said Jones, who researches sensory processing in children with autism and brain activity in children with rare neurodevelopmental and neurogenetic disorders at Boston Children’s Hospital.

Outten said the project “opened my eyes to how a scientist can contribute to fields like neuroscience, chemistry, biology and physics in ways I had never considered before.”

The paper focuses on work targeting the mu opioid receptor, or MOR. It resides mainly in the central nervous system and the GI tract. It’s like a molecular lock waiting for the right key (a drug like morphine or fentanyl) to unlock or activate a favorable response, such as reduced pain signals. But the same drugs can activate negative responses like drug tolerance, constipation, respiratory depression, addiction and overdose.

“There’s a lot we don’t understand about how opioids interact with the receptors embedded on nerves that mitigate the pain-signaling process,” Juechter said. “So the more we can uncover about how these drugs are interacting with the receptors in our bodies and the responses we feel, the better we’re able to help create pain therapeutics with reduced adverse effects and more beneficial safety profiles.”

What makes the researchers’ study unique is the application of both quantum mechanics conducted by Juechter, Outten and Jones, led by chemistry Professor George Shields, and molecular dynamics carried out by teams at Cal State and Hendrix College.

“It was interesting to see two drugs (morphine and fentanyl) that elicit almost identical effects are binding to the receptor in completely different ways,” Juechter said. “And to demonstrate that with highly accurate quantum mechanics was one of the first times we’ve seen that done.”

Leah Juechter ’24.

The manner in which opioids bind to MOR is diverse and complex. “So the need for a precise computing model becomes essential,” Juechter explained. “Even slight variations in calculations can drastically affect the data and subsequent conclusions.”

The ability to do research computationally can make drug development faster and cheaper, Juechter added. “Being able to paint the picture of what’s going on using empirically-supported mathematical theories, we can streamline the initial process of drug development.”

Impactful undergraduate research is a hallmark of , a four-year approach to education that creates a pathway for students to determine who they want to be and how they want to contribute to the world once they leave the university.

Juechter spent about eight months post-graduation fine-tuning the work with her coauthors before the paper was published.

“It was exceedingly evident Dr. Shields wanted to elevate me and give me the opportunity to pursue research,” Outten said.

Juechter hopes the project will set the tone for organic chemists involved in drug research and development.

“I want a role in the health care industry because I like the idea of affecting someone’s life in real time, in a positive way,” she said.