Presenter Information

Lubna HashimFollow

Major

Chemistry

Access Type

Open Access

Abstract

Most new drugs are hydrophobic. This means that they will separate from the water phase just as gasoline would separate from water. In general this means that the drug will aggregate, slowing its absorption by the body. The purpose of out project is to understand the process of liquid-liquid phase separation at an atomic level. Naproxen was chosen as the molecule to study because it has a titratable carboxylic acid group. Thus, in acidic solution, such as in the stomach, it is protonated and uncharged, but in the intestines it would be unprotonated and negatively charged. Thus, our hypothesis is that we should see phase separation when the naproxen is uncharged but not when it is charged. Our molecular dynamics simulations confirmed that this hypothesis was true.

Due to COVID-19, we were unable to access our research at this time; this is a brief summary and a related literature review.

Faculty Mentors & Instructors

Kenneth W. Olsen, Professor, Department of Biochemistry

Creative Commons License

Creative Commons License
This work is licensed under a Creative Commons Attribution-Noncommercial-No Derivative Works 3.0 License.

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Molecular Dynamics of Naproxen Liquid-Liquid Phase Separation

Most new drugs are hydrophobic. This means that they will separate from the water phase just as gasoline would separate from water. In general this means that the drug will aggregate, slowing its absorption by the body. The purpose of out project is to understand the process of liquid-liquid phase separation at an atomic level. Naproxen was chosen as the molecule to study because it has a titratable carboxylic acid group. Thus, in acidic solution, such as in the stomach, it is protonated and uncharged, but in the intestines it would be unprotonated and negatively charged. Thus, our hypothesis is that we should see phase separation when the naproxen is uncharged but not when it is charged. Our molecular dynamics simulations confirmed that this hypothesis was true.

Due to COVID-19, we were unable to access our research at this time; this is a brief summary and a related literature review.