Molecular Dynamics Simulation of Human Serum Albumin Interaction with Spherical Gold-Nanoparticle | ||
| Al-Azhar Bulletin of Science | ||
| Volume 2023, Issue 1, January 2023 | ||
| DOI: 10.58675/2636-3305.1660 | ||
| Authors | ||
| Asmaa A. A. Elsheshiny1; Shimaa. S. Abdelfattah2 | ||
| 1Theoretical Biophysics, Physics Department, Faculty of science, Al- Azhar University (Girl's branch), 11754Cairo, Egypt | ||
| 2Theoretical Physics, Physics Department, Faculty of science, Al- Azhar University (Girl's branch), 11754Cairo, Egypt | ||
| Abstract | ||
| Nanoparticles recently have gained great attention, because of their usage as Drug carriers. Using of nanoparticle in drug delivery has succeeded at initial levels. However, the administration of high concentrations at target or unspecified sites inside the human body has adverse effects and gives rise to diseases. Since nanoparticle conjugation to the protein affects protein structure and consequently its dynamics. So, it influences their biological function. In our current study, we compute the induced structural effects and dynamics on protein upon gold nanoparticle binding using atomistic level molecular dynamics simulation. A spherical gold nanoparticle (AuNP) with a radius of 2nm was used. Human serum albumin is selected as a representative of blood proteins in this study. To calculate the induced effects of spherical gold NP on the protein structure, the root mean square deviation and the change in the protein's residues secondary structure, were calculated. According to our work; the conformational alterations happened by the nanoparticle are referred to the nature of the structural characteristics of HSA as it is an α-rich protein, which makes it less resilient to any external perturbation. These effects are mainly due to the induced non-bonded interactions formed between nanoparticle and protein. | ||
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