Research Publication Title

Molecular Docking Studies of Novel Flavonoid Derivatives As Dual Binding Site Acetylcholinesterase Inhibitors

Major

Chemistry

Faculty Mentor(s)

Chavonda J. Mills

Abstract

Molecular Docking Studies of Novel Flavonoid Derivatives as Dual Binding Site Acetylcholinesterase Inhibitors Lauren Gainey, Blia Lor, Olivia Newman, Anna Kranzlein, and Chavonda J. Mills, Ph. D Department of Chemistry, Physics & Astronomy, Georgia College, Milledgeville, GA 31061 Studies show that one of the many factors contributing to Alzheimer's disease is the hydrolysis of Acetylcholine (ACh) from the enzyme Acetylcholinesterase (AChE). The resulting decrease of ACh concentration in the brain has been linked to complications including, but not limited to, memory loss and uncontrolled muscle movements. Research has also found that AChE inhibitors decrease the rate at which ACh is metabolized, therefore increasing the concentration of ACh in the brain. Furthermore, the recent identification of multiple binding sites within AChE presents the opportunity for the design of dual binding site inhibitors. Flavonoids, naturally occurring compounds, are known for their ability to inhibit AChE and can serve as potential dual binding site AChE inhibitors. In the current research study, Autodock 4.0 in addition to Autodock Vina were used to provide binding free energy values of several novel ligands of interest. Inhibitory concentration (IC50) values were then calculated, and the results aided in the identification of promising novel flavonoid derivatives as dual binding site AChE inhibitors.

Start Date

10-4-2015 12:15 PM

End Date

10-4-2015 1:00 PM

Location

HSB 3rd Floor Student Commons

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Apr 10th, 12:15 PM Apr 10th, 1:00 PM

Molecular Docking Studies of Novel Flavonoid Derivatives As Dual Binding Site Acetylcholinesterase Inhibitors

HSB 3rd Floor Student Commons

Molecular Docking Studies of Novel Flavonoid Derivatives as Dual Binding Site Acetylcholinesterase Inhibitors Lauren Gainey, Blia Lor, Olivia Newman, Anna Kranzlein, and Chavonda J. Mills, Ph. D Department of Chemistry, Physics & Astronomy, Georgia College, Milledgeville, GA 31061 Studies show that one of the many factors contributing to Alzheimer's disease is the hydrolysis of Acetylcholine (ACh) from the enzyme Acetylcholinesterase (AChE). The resulting decrease of ACh concentration in the brain has been linked to complications including, but not limited to, memory loss and uncontrolled muscle movements. Research has also found that AChE inhibitors decrease the rate at which ACh is metabolized, therefore increasing the concentration of ACh in the brain. Furthermore, the recent identification of multiple binding sites within AChE presents the opportunity for the design of dual binding site inhibitors. Flavonoids, naturally occurring compounds, are known for their ability to inhibit AChE and can serve as potential dual binding site AChE inhibitors. In the current research study, Autodock 4.0 in addition to Autodock Vina were used to provide binding free energy values of several novel ligands of interest. Inhibitory concentration (IC50) values were then calculated, and the results aided in the identification of promising novel flavonoid derivatives as dual binding site AChE inhibitors.