Molecular docking study of polyphenols from stingless bee pot-pollen as potential inhibitors of acetylcholine acetylhydrolase (EC 3.1.1.7) in Alzheimer's disease

Date

6-2022

Degree

Bachelor of Science in Chemistry

College

College of Arts and Sciences (CAS)

Adviser/Committee Chair

Ma. Desiree B. Aldemita

Committee Member

Mark Rickard N. Angelia, Paul Lloydson J. Alvarez

Restrictions

Restricted: Not available to the general public. Access is available only after consultation with author/thesis adviser and only to those bound by the confidentiality agreement.

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Abstract

In the treatment of Alzheimer's disease (AD), one known promising protein target for potential inhibitory compounds such as polyphenols is the enzyme acetylcholine acetylhydrolase (common name: acetylcholinesterase). Polyphenols are natural products that have been reported in the literature for their ability in translocating across the blood-brain barrier and alleviating the effect of this disease type. In the present study, 17 polyphenols from stingless bee (Tetragonula biroi Friese) pot-pollen were subjected to molecular docking analysis using AutoDock Vina with the aim of identifying acetylcholine acetylhydrolase inhibitors, while compared against the standard drug donepezil. Results showed that only nine polyphenols exhibited minimum binding energies and acted as dual-binding inhibitor against PAS and CAS which are the main binding sites of the enzyme. Further screening based on the drug-likeness and ADMET properties was accomplished using Molsoft, Molinspiration, pkCSM, and Osiris Property Explorer. Among the nine promising inhibitors, only luteolin and dihydroquercetin were predicted to be the lead compounds based on their good molecular docking results, molecular interaction with the target receptor, and ideal ADMET profiles. However, these findings warrant additional wet laboratory analysis to validate the potential of the identified inhibitors in managing and treating AD.

Language

English

LC Subject

Alzheimer's disease, Natural products--Therapeutic use, Stingless bees, Chemistry Institute of Chemistry

Location

UPLB Main Library Special Collections Section (USCS)

Call Number

LG 993.5 2022 C42 A46

Document Type

Thesis

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