Date of Publication

6-17-2021

Document Type

Bachelor's Thesis

Degree Name

Bachelor of Science in Biochemistry

Subject Categories

Bacterial Infections and Mycoses | Chemistry

College

College of Science

Department/Unit

Chemistry

Thesis Advisor

Rodolfo E. Sumayao, Jr.

Defense Panel Chair

Rodolfo E. Sumayao, Jr.

Defense Panel Member

Raymond S. Malabed
Emmanuel V. Garcia

Abstract/Summary

Novel therapeutic drug discovery against the severe acute respiratory syndrome-corona virus-2 (SARS-CoV-2) focuses on in silico analysis of potential medicines that inhibit the viral entry, proteases, and replication. Human breast milk contains compounds, bioactive peptides, essential for the growth, nutrition, and protection of children. In the present study, six known bioactive peptides derived from human breast milk were analyzed in silico for their potential inhibitory activity on angiotensin-converting enzyme 2 (ACE2), dipeptidyl peptidase 4 (DPP4), and SARS-CoV-2 spike protein. These peptides were found to have significant inhibitory activity and are non-toxic. The active amino acids within these peptides that interact with ACE2 and DPP4 were also identified. Molecular docking shows that all six peptides may exhibit non-competitive inhibition in which it binds to other sites of the protein which may induce conformational changes and prevent viral attachment. The docking scores revealed that the binding affinities of these peptides to ACE2, DPP4, and SARS-CoV-2 spike protein are stronger than SARS-CoV-2 spike protein to ACE2 and DPP4. Among these six peptides, IYPSFQPQPLI is found to be the best inhibitor for ACE2, DPP4, and SARS-CoV-2 spike protein. These peptides are potential drug candidates for coronavirus disease-2019 (COVID-19) treatment, however, in vitro and in vivo studies must be conducted to ensure efficacy and safety.

Abstract Format

html

Language

English

Format

Electronic

Physical Description

76 leaves

Keywords

COVID-19 (Disease); Breast milk; Peptides

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Embargo Period

12-17-2021

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