Date of Completion

7-2021

Document Type

Thesis

Degree Name

Bachelor of Science in Biochemistry

Keywords

Molecular Docking Simulation, alpha-Amylases, alpha-Glucosidases

Abstract

Diabetes is the fastest-growing chronic disease in the world. One out of every eleven adults are diagnosed with the disease, and one person dies from it every six seconds. The most common technique of diabetes management is to keep blood glucose levels as close to normal as possible. The potential inhibitory effects of secondary metabolites present in pili against α-amylase and αglucosidase have not been evaluated to date. An in silico molecular docking analysis was utilized to determine the secondary metabolites present in Canarium ovatum that could potentially inhibit αamylase and α-glucosidase action. Absorption and toxicity properties of the top-ranked secondary metabolite were also measured. The researchers used UCSF Chimera to check the binding energy of the secondary metabolites and the reference compound acarbose. Based on the results, β-amyrin, -9.9 kcal/mol, epilupeol, -9.4 kcal/mol, and stigmasterol, -9.3 kcal/mol were the top 3 secondary metabolites for α-amylase base on their binding energy. All of which are better than the acarbose binding energy to α-amylase, -7.6 kcal/mol. Cyanidin, -8.2 kcal/mol, Δ-tocopherol, -8.2 kcal/mol, and stigmasterol, -8.0 kcal/mol were the top 3 for α-glucosidase and all are better than the acarbose binding energy to α-glucosidase which is -5.5 kcal/mol. The ADME results at first were not good thus, the researchers derivatized the compound for all secondary metabolites to be in the accepted values for all the top secondary metabolites as well as their toxicity results. All top binding secondary metabolites gave a better binding energy and ADMET result than the reference, acarbose.

First Advisor

Margel C. Bonifacio

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