Date of Completion

7-2021

Document Type

Thesis

Degree Name

Bachelor of Science in Biochemistry

Keywords

Molecular Docking Simulation, Tea, Influenza

Abstract

Green tea (Camellia sinensis) has been used as a long-time health promoting drink and even for the treatment of viruses. Its secondary metabolites containing polyphenols such as catechins, flavanols, proanthocyanidins, and theaflavins in their structure were examined for their potential role in antiviral activity. To determine their possible role in antiviral activity, a molecular docking study was done to 11 selected secondary metabolites and their modified versions (with -OH, -COO- or O-CH3 modifications) with influenza A (H1N1) virus neuraminidase, which is a key enzyme in the entry and exit of the said virus. Parameters which include binding affinity, bond distance in Å, number of amino acids involved in the interaction, and the presence of weak intermolecular forces were checked. Using AutoDock Vina program in UCSF Chimera Software, the neuraminidase-ligand complex docking was carried out and subsequently LigPlot was used to determine the presence of weak IMF in the said complex. Results showed that unmodified theaflavin had the highest binding affinity, unmodified thearubigin with the highest number of interactions with the active sites of the enzyme, procyanidin-B2 with -COO- modifications had the shortest bond distance reported, and thearubigin with -COO- modifications had the greatest number of weak IMF formed. Considering all four parameters, unmodified thearubigin and with -O-CH3 modifications, and unmodified procyanidin-B2 best fulfilled all the criteria. For future research, mechanisms of action should be tested for in vitro and in vivo validation.

First Advisor

Tabitha L. Amora

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