In Silico Study Chitosan Snail Shell as Antioxidant Through Interesting NRF2-KEAP1 in Hypercholesterolemia

Abstract

Hypercholesterolemia is one of the leading causes of endothelial dysfunction. Hypercholesterolemia can
result in oxidative stress that exceeds antioxidant defenses. One of the antioxidants is snail shell chitosan.
The research aimed to analyze the study of in silico chitosan snail shell as an antioxidant through inhibition
of nrf2-keap1 in hypercholesterolemia. This research method is the 3D structure of Keap1 and Nrf2 (ID:
5CGJ) proteins. Canonical chitosan smiles (C56H103N9O39) (ID: 71853) were modelled with Corina software
to obtain 3D structures. Chitosan was analyzed by Lipinski test. Molecular docking was analyzed by
interacting chitosan, Nrf2 and Keap1 with HEX 8.0 software and visualized by discovery studio version
4.1. Data analysis was used descriptively. The results of the study of chitosan with Keap1 and Nrf2 had 43
amino acid residues (GLU444, ARG447, ASN387, ASP448, GLU79, LEU84, ALA407, TRP450, LEU76,
ALA407, GLU447, LEU452, ASN495, ASN387, GLN73, GLU72, ASP79. ASP538, ASP589, GLU82,
PHE70, LEU75, ASP77, GLY80, GLY81, LEU84, GLU540, ASP589, PRO549, ASN469, ASN517,
ARG536, VAL536, THR545, ASP589, LEU84, GLU540, ASP538, ASP58979) and hydrogen, electrostatic,
and hydrophobic bonds. Snail shell chitosan has potential activity as hypercholesterolemia because it has
an affinity with nrf2 and keap1 proteins which can prevent the switch on gene process in the formation of
antioxidants.