Exploring the potential of single-metals (Cu, Ni, Zn) decorated Al12N12 nanostructures as sensors for flutamide anticancer drug
In recent years, scientists have been actively exploring and expanding biosensor technologies and materials to meet the growing societal demands in healthcare and other fields. This study aims to revolutionize biosensors by using density functional theory (DFT) at the cutting-edge B3LYP-GD3BJ/def2tz...
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| Format: | Article |
| Language: | English |
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Elsevier
2023-10-01
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| Series: | Heliyon |
| Subjects: | |
| Online Access: | http://www.sciencedirect.com/science/article/pii/S2405844023078908 |
| _version_ | 1797646529527283712 |
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| author | Emmanuel U. Ejiofor Joyce E. Ishebe Innocent Benjamin Gideon A. Okon Terkumbur E. Gber Hitler Louis |
| author_facet | Emmanuel U. Ejiofor Joyce E. Ishebe Innocent Benjamin Gideon A. Okon Terkumbur E. Gber Hitler Louis |
| author_sort | Emmanuel U. Ejiofor |
| collection | DOAJ |
| description | In recent years, scientists have been actively exploring and expanding biosensor technologies and materials to meet the growing societal demands in healthcare and other fields. This study aims to revolutionize biosensors by using density functional theory (DFT) at the cutting-edge B3LYP-GD3BJ/def2tzsvp level to investigate the sensing capabilities of (Cu, Ni, and Zn) doped on Aluminum nitride (Al12N12) nanostructures. Specifically, we focus on their potential to detect, analyze, and sense the drug flutamide (FLU) efficiently. Through advanced computational techniques, we explore molecular interactions to pave the way for highly effective and versatile biosensors. The adsorption energy values of −38.76 kcal/mol, −39.39 kcal/mol, and −39.37 kcal/mol for FLU@Cu–Al12N12, FLU@Ni–Al12N12, and FLU@Zn–Al12N12, respectively, indicate that FLU chemically adsorbs on the studied nanostructures. The reactivity and conductivity of the system follow a decreasing pattern: FLU@Cu–Al12N12 > FLU@Ni–Al12N12 > FLU@Zn–Al12N12, with a band gap of 0.267 eV, 2.197 eV, and 2.932 eV, respectively. These results suggest that FLU preferably adsorbs on the Al12N12@Cu surface. Natural bond orbital analysis reveals significant transitions in the studied system. Quantum theory of atom in molecule (QTAIM) and Non-covalent interaction (NCI) analysis confirm the nature and strength of interactions. Overall, our findings indicate that the doped surfaces show promise as electronic and biosensor materials for detection of FLU in real-world applications. We encourage experimental researchers to explore the use of (Cu, Ni, and Zn) doped on Aluminum nitride (Al12N12), particularly Al12N12@Cu, for biosensor applications. |
| first_indexed | 2024-03-11T15:02:58Z |
| format | Article |
| id | doaj.art-92d2c2ce2c1d40ed923c0cf651b6dd0e |
| institution | Directory Open Access Journal |
| issn | 2405-8440 |
| language | English |
| last_indexed | 2024-03-11T15:02:58Z |
| publishDate | 2023-10-01 |
| publisher | Elsevier |
| record_format | Article |
| series | Heliyon |
| spelling | doaj.art-92d2c2ce2c1d40ed923c0cf651b6dd0e2023-10-30T06:07:00ZengElsevierHeliyon2405-84402023-10-01910e20682Exploring the potential of single-metals (Cu, Ni, Zn) decorated Al12N12 nanostructures as sensors for flutamide anticancer drugEmmanuel U. Ejiofor0Joyce E. Ishebe1Innocent Benjamin2Gideon A. Okon3Terkumbur E. Gber4Hitler Louis5Computational and Bio-Simulation Research Group, University of Calabar, Calabar, Nigeria; Department of Chemical Sciences, Clifford University, Owerrinta, NigeriaBingham University Karu, Abuja Nigeria, NigeriaComputational and Bio-Simulation Research Group, University of Calabar, Calabar, NigeriaComputational and Bio-Simulation Research Group, University of Calabar, Calabar, NigeriaComputational and Bio-Simulation Research Group, University of Calabar, Calabar, Nigeria; Department of Chemical Sciences, Clifford University, Owerrinta, Nigeria; Corresponding author. Computational and Bio-Simulation Research Group, University of Calabar, Calabar, NigeriaComputational and Bio-Simulation Research Group, University of Calabar, Calabar, Nigeria; Department of Pure and Applied Chemistry, University of Calabar, Calabar, Nigeria; Corresponding author. Computational and Bio-Simulation Research Group, University of Calabar, Calabar, NigeriaIn recent years, scientists have been actively exploring and expanding biosensor technologies and materials to meet the growing societal demands in healthcare and other fields. This study aims to revolutionize biosensors by using density functional theory (DFT) at the cutting-edge B3LYP-GD3BJ/def2tzsvp level to investigate the sensing capabilities of (Cu, Ni, and Zn) doped on Aluminum nitride (Al12N12) nanostructures. Specifically, we focus on their potential to detect, analyze, and sense the drug flutamide (FLU) efficiently. Through advanced computational techniques, we explore molecular interactions to pave the way for highly effective and versatile biosensors. The adsorption energy values of −38.76 kcal/mol, −39.39 kcal/mol, and −39.37 kcal/mol for FLU@Cu–Al12N12, FLU@Ni–Al12N12, and FLU@Zn–Al12N12, respectively, indicate that FLU chemically adsorbs on the studied nanostructures. The reactivity and conductivity of the system follow a decreasing pattern: FLU@Cu–Al12N12 > FLU@Ni–Al12N12 > FLU@Zn–Al12N12, with a band gap of 0.267 eV, 2.197 eV, and 2.932 eV, respectively. These results suggest that FLU preferably adsorbs on the Al12N12@Cu surface. Natural bond orbital analysis reveals significant transitions in the studied system. Quantum theory of atom in molecule (QTAIM) and Non-covalent interaction (NCI) analysis confirm the nature and strength of interactions. Overall, our findings indicate that the doped surfaces show promise as electronic and biosensor materials for detection of FLU in real-world applications. We encourage experimental researchers to explore the use of (Cu, Ni, and Zn) doped on Aluminum nitride (Al12N12), particularly Al12N12@Cu, for biosensor applications.http://www.sciencedirect.com/science/article/pii/S2405844023078908SensorAluminium nitrideFlutamideAdsorptionDFT |
| spellingShingle | Emmanuel U. Ejiofor Joyce E. Ishebe Innocent Benjamin Gideon A. Okon Terkumbur E. Gber Hitler Louis Exploring the potential of single-metals (Cu, Ni, Zn) decorated Al12N12 nanostructures as sensors for flutamide anticancer drug Heliyon Sensor Aluminium nitride Flutamide Adsorption DFT |
| title | Exploring the potential of single-metals (Cu, Ni, Zn) decorated Al12N12 nanostructures as sensors for flutamide anticancer drug |
| title_full | Exploring the potential of single-metals (Cu, Ni, Zn) decorated Al12N12 nanostructures as sensors for flutamide anticancer drug |
| title_fullStr | Exploring the potential of single-metals (Cu, Ni, Zn) decorated Al12N12 nanostructures as sensors for flutamide anticancer drug |
| title_full_unstemmed | Exploring the potential of single-metals (Cu, Ni, Zn) decorated Al12N12 nanostructures as sensors for flutamide anticancer drug |
| title_short | Exploring the potential of single-metals (Cu, Ni, Zn) decorated Al12N12 nanostructures as sensors for flutamide anticancer drug |
| title_sort | exploring the potential of single metals cu ni zn decorated al12n12 nanostructures as sensors for flutamide anticancer drug |
| topic | Sensor Aluminium nitride Flutamide Adsorption DFT |
| url | http://www.sciencedirect.com/science/article/pii/S2405844023078908 |
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