Comparative Molecular Docking and ADMET Studies of Alpha-1-antitrypsin with Nanoparticles

Abstract Stroke causes a large number of deaths yearly since it is not detected early. Stroke is caused by the narrowing of the blood vessels and reducing the flow of blood and oxygen to the brain. When ischemic stroke is about to occur some proteins are expressed making them a potential biomarker. The biomarker we chose to work with is alpha-1-antitrypsin because there are studies showing the correlation of alpha-1-antitrypsin with the acute stage of stroke. Due to the inflammation caused during stroke, there will be a rise in alpha-1-antitrypsin. By docking alpha-1-antitrypsin with nanoparticles we can use them as a diagnostic tool for stroke. Nanoparticles have shown a promising result in detection of cancer, arthritis and other infectious disease making it a potential ligand. From this study titanium oxide showed the lowest binding energy and showed lower toxicity compared to the other nanoparticles used in the study. By performing further studies, binding of alpha-1-antitrypsin and titanium oxide can be used for the detection of stroke at the early stage.