Titanium dioxide nanoparticle–protein interaction explained by docking approach
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...
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| Format: | Article |
| Language: | English |
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Dove Medical Press
2018-03-01
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| Series: | International Journal of Nanomedicine |
| Subjects: | |
| Online Access: | https://www.dovepress.com/titanium-dioxide-nanoparticle-protein-interaction-explained-by-docking-peer-reviewed-article-IJN |
| _version_ | 1818421138602065920 |
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| author | Ranjan S Dasgupta N Sudandiradoss C Ramalingam C Kumar A |
| author_facet | Ranjan S Dasgupta N Sudandiradoss C Ramalingam C Kumar A |
| author_sort | Ranjan S |
| collection | DOAJ |
| description | 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 |
| first_indexed | 2024-12-14T13:05:36Z |
| format | Article |
| id | doaj.art-38aeea4cead04fe6bffd1ed29290459c |
| institution | Directory Open Access Journal |
| issn | 1178-2013 |
| language | English |
| last_indexed | 2024-12-14T13:05:36Z |
| publishDate | 2018-03-01 |
| publisher | Dove Medical Press |
| record_format | Article |
| series | International Journal of Nanomedicine |
| spelling | doaj.art-38aeea4cead04fe6bffd1ed29290459c2022-12-21T23:00:19ZengDove Medical PressInternational Journal of Nanomedicine1178-20132018-03-01Volume 13475037266Titanium dioxide nanoparticle–protein interaction explained by docking approachRanjan SDasgupta NSudandiradoss CRamalingam CKumar AShivendu 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, CASTphttps://www.dovepress.com/titanium-dioxide-nanoparticle-protein-interaction-explained-by-docking-peer-reviewed-article-IJNDockingtitanium dioxide nanoparticleinteractionCASTp |
| spellingShingle | Ranjan S Dasgupta N Sudandiradoss C Ramalingam C Kumar A Titanium dioxide nanoparticle–protein interaction explained by docking approach International Journal of Nanomedicine Docking titanium dioxide nanoparticle interaction CASTp |
| title | Titanium dioxide nanoparticle–protein interaction explained by docking approach |
| title_full | Titanium dioxide nanoparticle–protein interaction explained by docking approach |
| title_fullStr | Titanium dioxide nanoparticle–protein interaction explained by docking approach |
| title_full_unstemmed | Titanium dioxide nanoparticle–protein interaction explained by docking approach |
| title_short | Titanium dioxide nanoparticle–protein interaction explained by docking approach |
| title_sort | titanium dioxide nanoparticle ndash protein interaction explained by docking approach |
| topic | Docking titanium dioxide nanoparticle interaction CASTp |
| url | https://www.dovepress.com/titanium-dioxide-nanoparticle-protein-interaction-explained-by-docking-peer-reviewed-article-IJN |
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