Titanium dioxide nanoparticle–protein interaction explained by docking approach

Abstract

Shivendu Ranjan,1,* Nandita Dasgupta,1,* Chinnappan Sudandiradoss,2 Chidambaram Ramalingam,1 Ashtosh Kumar3 1Industrial Biotechnology Division, 2Division of Bioinformatics, School of Bio Sciences and Technology, VIT University, Vellore, Tamil Nadu, 3Institute of Life Sciences, School of Science and Technology, Ahemdabad University, Ahemdabad, Gujarat, India *These authors contributed equally to this work Abstract: Titanium dioxide has been proven for toxicity by in vitro and in vivo approaches, however, further studies are needed in nano-toxicological research using in silico analysis. In this study, Autodock 4.0.5 was used in an attempt to evaluate the interaction of titanium dioxide with proteins. Different cellular proteins were sorted to study the interaction, binding sites, and active sites as a pocket. These pockets have been determined using CastP – an online server. The analysis for the docked structures was performed with regard to the most efficient binding with amino acids. This study is the first of its kind to report on the in silico docking interaction of titanium dioxide nanoparticles without any surface modification. The higher negative binding energy shows strong binding of titanium dioxide with proteins. A strong interaction with different cellular proteins was observed, and more specifically, titanium dioxide nanoparticles showed frequent interaction with proline, lysine, as well as leusine. Keywords: docking, titanium dioxide nanoparticle, interaction, CASTp

Keywords

• Docking
• titanium dioxide nanoparticle
• interaction
• CASTp