In silico investigation on sensing of tyramine by boron and silicon doped C60 fullerenes
Abstract The present communication deals with the adsorption of tyramine neurotransmitter over the surface of pristine, Boron (B) and Silicon (Si) doped fullerenes. Density functional theory (DFT) calculations have been used to investigate tyramine adsorption on the surface of fullerenes in terms of...
| Main Authors: | , , , , , , , , , , , , , |
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| Format: | Article |
| Language: | English |
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Nature Portfolio
2023-12-01
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| Series: | Scientific Reports |
| Online Access: | https://doi.org/10.1038/s41598-023-49414-5 |
| _version_ | 1797388412532031488 |
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| author | S. Pattanaik A. K. Vishwkarma T. Yadav E. Shakerzadeh D. Sahu S. Chakroborty P. K. Tripathi E. A. Zereffa J. Malviya A. Barik S. K. Sarankar P. Sharma V. J. Upadhye S. Wagadre |
| author_facet | S. Pattanaik A. K. Vishwkarma T. Yadav E. Shakerzadeh D. Sahu S. Chakroborty P. K. Tripathi E. A. Zereffa J. Malviya A. Barik S. K. Sarankar P. Sharma V. J. Upadhye S. Wagadre |
| author_sort | S. Pattanaik |
| collection | DOAJ |
| description | Abstract The present communication deals with the adsorption of tyramine neurotransmitter over the surface of pristine, Boron (B) and Silicon (Si) doped fullerenes. Density functional theory (DFT) calculations have been used to investigate tyramine adsorption on the surface of fullerenes in terms of stability, shape, work function, electronic characteristics, and density of state spectra. The most favourable adsorption configurations for tyramine have been computed to have adsorption energies of − 1.486, − 30.889, and − 31.166 kcal/mol, respectively whereas for the rest three configurations, it has been computed to be − 0.991, − 6.999, and − 8.796 kcal/mol, respectively. The band gaps for all six configurations are computed to be 2.68, 2.67, 2.06, 2.17, 2.07, and 2.14 eV, respectively. The band gap of pristine, B and Si doped fullerenes shows changes in their band gaps after adsorption of tyramine neurotransmitters. However, the change in band gaps reveals more in B doped fullerene rather than pristine and Si doped fullerenes. The change in band gaps of B and Si doped fullerenes leads a change in the electrical conductivity which helps to detect tyramine. Furthermore, natural bond orbital (NBO) computations demonstrated a net charge transfer of 0.006, 0.394, and 0.257e from tynamine to pristine, B and Si doped fullerenes. |
| first_indexed | 2024-03-08T22:40:27Z |
| format | Article |
| id | doaj.art-7d9086b16a5b4dd1a4fa21b0c2e231c2 |
| institution | Directory Open Access Journal |
| issn | 2045-2322 |
| language | English |
| last_indexed | 2024-03-08T22:40:27Z |
| publishDate | 2023-12-01 |
| publisher | Nature Portfolio |
| record_format | Article |
| series | Scientific Reports |
| spelling | doaj.art-7d9086b16a5b4dd1a4fa21b0c2e231c22023-12-17T12:13:22ZengNature PortfolioScientific Reports2045-23222023-12-011311910.1038/s41598-023-49414-5In silico investigation on sensing of tyramine by boron and silicon doped C60 fullerenesS. Pattanaik0A. K. Vishwkarma1T. Yadav2E. Shakerzadeh3D. Sahu4S. Chakroborty5P. K. Tripathi6E. A. Zereffa7J. Malviya8A. Barik9S. K. Sarankar10P. Sharma11V. J. Upadhye12S. Wagadre13Sri Satya Sai University of Technology and Medical SciencesDepartment of Physics, Institute of Science, Banaras Hindu UniversityDepartment of Basic Sciences, IITM, IES UniversityChemistry Department, Faculty of Science, Shahid Chamran University of AhvazSchool of Applied Sciences, Centurion University of Technology and ManagementDepartment of Basic Sciences, IITM, IES UniversityDepartment of Physics, Sharda UniversitySchool of Applied Natural Science, Department of Applied Chemistry, Adama Science and Technology UniversityDepartment of Life Sciences and Biological Sciences, IES UniversityCIPET: Institute of Petrochemicals Technology [IPT]Faculty of Pharmacy, Mansarovar Global UniversityDepartment of Pharmacy, Barkatullah UniversityDepartmentt of Microbiology, Parul Institute of Applied Sciences (PIAS), Parul UniversityDepartment of Basic Sciences, IITM, IES UniversityAbstract The present communication deals with the adsorption of tyramine neurotransmitter over the surface of pristine, Boron (B) and Silicon (Si) doped fullerenes. Density functional theory (DFT) calculations have been used to investigate tyramine adsorption on the surface of fullerenes in terms of stability, shape, work function, electronic characteristics, and density of state spectra. The most favourable adsorption configurations for tyramine have been computed to have adsorption energies of − 1.486, − 30.889, and − 31.166 kcal/mol, respectively whereas for the rest three configurations, it has been computed to be − 0.991, − 6.999, and − 8.796 kcal/mol, respectively. The band gaps for all six configurations are computed to be 2.68, 2.67, 2.06, 2.17, 2.07, and 2.14 eV, respectively. The band gap of pristine, B and Si doped fullerenes shows changes in their band gaps after adsorption of tyramine neurotransmitters. However, the change in band gaps reveals more in B doped fullerene rather than pristine and Si doped fullerenes. The change in band gaps of B and Si doped fullerenes leads a change in the electrical conductivity which helps to detect tyramine. Furthermore, natural bond orbital (NBO) computations demonstrated a net charge transfer of 0.006, 0.394, and 0.257e from tynamine to pristine, B and Si doped fullerenes.https://doi.org/10.1038/s41598-023-49414-5 |
| spellingShingle | S. Pattanaik A. K. Vishwkarma T. Yadav E. Shakerzadeh D. Sahu S. Chakroborty P. K. Tripathi E. A. Zereffa J. Malviya A. Barik S. K. Sarankar P. Sharma V. J. Upadhye S. Wagadre In silico investigation on sensing of tyramine by boron and silicon doped C60 fullerenes Scientific Reports |
| title | In silico investigation on sensing of tyramine by boron and silicon doped C60 fullerenes |
| title_full | In silico investigation on sensing of tyramine by boron and silicon doped C60 fullerenes |
| title_fullStr | In silico investigation on sensing of tyramine by boron and silicon doped C60 fullerenes |
| title_full_unstemmed | In silico investigation on sensing of tyramine by boron and silicon doped C60 fullerenes |
| title_short | In silico investigation on sensing of tyramine by boron and silicon doped C60 fullerenes |
| title_sort | in silico investigation on sensing of tyramine by boron and silicon doped c60 fullerenes |
| url | https://doi.org/10.1038/s41598-023-49414-5 |
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