Skip to main content
Skip to main menu

Slideshow

Importance of Electrostatic Effects in Stacking Interactions of Heterocyclic Drug Fragments

Chemistry Building, Room 400
Organic Seminar

Stacking interactions are an important contributor to drug binding, as heterocycles are common in drugs. Beyond π-stacking interactions, unconventional stacking interactions of heterocyclic drug fragments with backbone amide bonds, and Arg-Asp salt bridges can also contribute significantly to the enthalpy of drug binding.  These interactions can be quite strong, but are not generally well understood. I will present highly-accurate computed interaction energies for model amides, salt bridges, and the aromatic amino acids stacked with heterocyclic rings common in pharmaceuticals. In all cases, trends in binding energies can be described using readily-computed electrostatic properties of the heterocycles. Ultimately these properties are used to explain trends in binding geometries, as well as to generate multi-parameter predictive models for binding energies. These models should prove useful as a tool for scoring these interactions in drug binding sites.

Support Us

We appreciate your financial support. Your gift is important to us and helps support critical opportunities for students and faculty alike, including lectures, travel support, and any number of educational events that augment the classroom experience. Click here to learn more about giving.

Every dollar given has a direct impact upon our students and faculty.

Got More Questions?

Undergraduate inquiries: chemreg@uga.edu 

Registration and credit transferschemreg@uga.edu

AP Credit, Section Changes, Overrides, Prerequisiteschemreg@uga.edu

Graduate inquiries: tharrop@uga.edu

Contact Us!

Assistant to the Department Head: Kelli Porterfield, 706-542-1919 

Main office phone: 706-542-2626 

Fax: 706-542-9454

Head of the Department: Prof. Gary Douberly