Simulation of gold nanoparticle movement through normal and cancer cell membranes

Abdo A Elfiky; Ibrahim M Ibrahim; Ahmed M Elghareib; Yousef S Bashandy; Ahmed Samir; Mayar M Hamdy; Rana T Kamal; Fatma G Amin; Yomna Elkaramany; Anan M Rashad; Youssef S Abdelaziz; Mohamed M Fathey

doi:10.1016/j.compbiomed.2023.107363

Simulation of gold nanoparticle movement through normal and cancer cell membranes

Comput Biol Med. 2023 Sep:164:107363. doi: 10.1016/j.compbiomed.2023.107363. Epub 2023 Aug 14.

Affiliations

¹ Department of Biophysics, Faculty of Science, Cairo University, Giza, Egypt. Electronic address: abdo@sci.cu.edu.eg.
² Department of Biophysics, Faculty of Science, Cairo University, Giza, Egypt.
³ Biotechnology and Biomolecular Chemistry Department, Cairo University, Giza, Egypt.
⁴ Physics Department, Faculty of Science, Alexandria University, Alexandria, Egypt.
⁵ Department of Potany and Microbiology, Faculty of Science, Cairo University, Giza, Egypt.

PMID: 37595520
DOI: 10.1016/j.compbiomed.2023.107363

Abstract

Gold nanoparticles (Au-NPs) have been used for a long time to target cancer cells. Different modalities have been suggested to utilize Au-NPs in cancer patients. We construct both normal and cancer cell membranes to simulate the Au-NP entry to understand better how it can penetrate the cancer cell membrane. We use molecular dynamics simulation (MDS) on both normal and cancer cell membrane models for 150 ns. At the same time, we prepared the Au-NP of spherical shape (16 nm radius) capped with citrate using MDS for 100 ns. Finally, we added the Au-NP close to the membranes and moved it using 1000 kJ mol^-1 nm^-1 force constant during the 7.7 ns MDS run. We analyzed the membranes in the presence and absence of the Au-NP and compared normal and cancer membranes. The results show that normal cell membranes have higher stability than cancer membranes. Additionally, Au-NP forms pore in the membranes that facilitate water and ions entry during the movement inside the lipid bilayer region. These pores are responsible for the enhanced response of Au-NP-loaded chemotherapeutic agents in cancer treatment.

Keywords: Gold nanoparticle; Molecular dynamics; Nanoparticle-membrane interactions; Simulation of entry; cancer membrane.

Publication types

Research Support, Non-U.S. Gov't

MeSH terms

Cell Membrane
Gold
Humans
Metal Nanoparticles*
Molecular Dynamics Simulation
Neoplasms*

Substances

Gold