Molecular Docking Simulation of Interaction between Insulin and Silica Nanoparticle
Rukman Hertadi1), Atthar Luqman Ivansyah2,3)

1) Biochemistry Research Group, Department of Chemistry, Faculty of Mathematics and Natural Sciences, Institut Teknologi Bandung, Jl. Ganesha No. 10, Bandung, West Java, 40132, Indonesia
2) Master Program in Computational Science, Faculty of Mathematics and Natural Sciences, Institut Teknologi Bandung, Jl. Ganesha No. 10, Bandung, West Java, 40132, Indonesia
3) Analytical Chemistry Research Group, Department of Chemistry, Faculty of Mathematics and Natural Sciences, Institut Teknologi Bandung, Jl. Ganesha No. 10, Bandung, West Java, 40132, Indonesia

Abstract

A molecular docking study done in this research by using ArgusLab version 4.0.1 software package was used to explore the interaction between insulin and silica nanoparticle to learn the capability of silica nanoparticle as insulin carrier for targeted drug delivery system in diabetes treatment. In this molecular docking simulation, insulin was treated as ligand and silica nanoparticle was treated as binding site. This molecular docking simulation used AScore scoring function, binding sitebox size for host molecule of 20Å x 20Å x 20Å, with grid resolution of 0.4Å, docking engine of ArgusDock with high precision, no augmented torsions, flexible ligand with maximum number of poses of 200.

Keywords: Molecular docking, ArgusLab, Insulin, Silica Nanoparticle, Targeted Drug Delivery System

Topic: Chemistry