Event Title

Molecular Docking Studies of Novel Flavonoid Derivatives as Acetylcholinesterase Inhibitors

Presenter Information

Olivia Newman

Faculty Mentor

Chavonda Mills

Keywords

Chavonda Mills

Abstract

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. Research has also found that AChE inhibitors decrease the rate at which ACh is metabolized, therefore increasing the concentration of ACh in the brain. Thus, the development of AChE inhibitors for the treatment of Alzheimer’s disease is essential. The proposed research presents docking studies of novel flavonoid derivatives at the AChE active site. Autodock 4.0 in addition to Autodock Vina were used to provide binding free energy values of several ligands of interest. Inhibitory concentration (IC50) values were then calculated, and the results will facilitate the design of novel flavonoid derivatives as AChE inhibitors.

Session Name:

Chemistry II

Start Date

4-4-2014 1:15 PM

End Date

4-4-2014 2:15 PM

Location

HSB 144

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Apr 4th, 1:15 PM Apr 4th, 2:15 PM

Molecular Docking Studies of Novel Flavonoid Derivatives as Acetylcholinesterase Inhibitors

HSB 144

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. Research has also found that AChE inhibitors decrease the rate at which ACh is metabolized, therefore increasing the concentration of ACh in the brain. Thus, the development of AChE inhibitors for the treatment of Alzheimer’s disease is essential. The proposed research presents docking studies of novel flavonoid derivatives at the AChE active site. Autodock 4.0 in addition to Autodock Vina were used to provide binding free energy values of several ligands of interest. Inhibitory concentration (IC50) values were then calculated, and the results will facilitate the design of novel flavonoid derivatives as AChE inhibitors.