In silico analysis of allicin and its guanidinium-based derivatives as a potential antagonist of neuropeptide y receptor in Aedes aegypti

Date of Completion

2023

Document Type

Thesis

Degree Name

Bachelor of Science in Biochemistry

Keywords

Allicin, neuropeptide Y receptor Y2, guanidinium, Autodock Vina, BIOVIA, SwissADME, ProTox-II

Abstract

This study examines the potential of allicin and its derivatives as antagonists to neuropeptide Y receptors in Ae. aegypti mosquitoes with in silico methods. Structures for allicin and the neuropeptide Y receptor Y2 were retrieved from reliable sources. The ligand was modified with 1-4 guanidinium ions, resulting in 15 configurations. Autodock Vina was used to determine binding energy, and intermolecular interactions were shown through BIOVIA Discovery Studio. SwissADME and ProTox-II were used to analyze pharmacological properties and potential toxicities. Online analysis showed that 1 to 2 guanidinium ions covalently bonded to the modified ligand were viable to create calculable results in Autodock Vina, with sites b and d having the most negative binding energy. All pharmacological properties were viable, and half of the derivatives were classified as Class 3 or 4, making them suitable for external use.

First Advisor

Tabitha L. Amora

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