Date Approved


Embargo Period


Document Type


Degree Name

M.S. Pharmaceutical Science


Chemistry and Biochemistry


College of Science & Mathematics


Chun Wu, Ph.D.

Committee Member 1

Subash Jonnalagadda, Ph.D.

Committee Member 2

Thomas Keck, Ph.D.


Drugs--Design; Herpes simplex virus; Dopamine--Receptors


Medicinal and Pharmaceutical Chemistry


This thesis introduces computer-aided drug design methods in Chapter 1 and discuss their applications on two receptors in Chapters 2 and 3: Glycoprotein D (gD) of Herpes Simplex Virus 1 (HSV-1) and Dopamine Receptor D4 (DRD4). The Herpes Simplex Virus is a human pathogen that develops unpleasant cold sores around the body, most commonly around the mouth, neck or genitals area. Currently there is no cure or vaccine that can eliminate this virus. Glycoprotein D (gD) is a viral ligand for host cell receptors such as nectin -1. This interaction mediates the entry of HSV-1. In chapter 2, we used virtual screening to identify the top 20 potential compounds from a Zinc library with over 17 million entries targeting gD. Out of the 20 compounds, two have been shown to moderately inhibit the gD-receptor interactions and HSV-1 infection by our experimental collaborator. Therefore, these two compounds are good lead compounds for further drug development. The Dopamine Receptor is a large class of G-couple Protein Receptors (GPCR's) that have been linked to multiple psychological mental disorders including Parkinson's disease, schizophrenia, Huntington's disease and attention deficit hyperactivity disorder (ADHD). Dopamine 4 Receptor (D4R) belongs to a subfamily of Dopamine receptors known as D2-like receptors. The D4R is a therapeutic target due to its involvement in cognitive behavior and unknown biological pathway. In chapter 3, we investigate the molecular interactions of a set of novel selective compounds to D4R over D2-like receptors (D2R and D3R) using molecular dynamics simulations.