Adsorption properties of metal functionalized fullerene (C₅₉Au, C₅₉Hf, C₅₉Ag, and C₅₉Ir) nanoclusters for application as a biosensor for hydroxyurea (HXU): insight from theoretical computation

Zeitschrift für Physikalische Chemie, Journal Year: 2022, Volume and Issue: 236(11-12), P. 1515 - 1546

Published: Nov. 3, 2022

Abstract This theoretical study was conducted to evaluate the efficiency of fullerene C 60 and its metal functionalized nano clusters (C 59 Au, Hf, Ag Ir) as a sensor for hydroxyurea (HXU). The various conclusions concerning adsorption sensing properties studied surfaces were achieved using density functional theory (DFT) at M062X-D3/gen/LanL2DZ/def2svp level theory. Among this interaction, analysis HOMO–LUMO energy differences ( E g ) showed that HXU@C Hg H2 reflects least gap 3.042 eV, indicating greater reactivity, sensitivity conductivity. Also, phenomenon in current is best described chemisorptions owing negative enthalpies observed. Thus, Ad follows an increasing pattern of: C1 (−0.218 eV) < Ir I1) (−1.361 Au A1) (−1.986 Hf H1) (−2.640 H2) (−3.347 eV). Least , highest non-covalent nature interaction attributed surface are sufficient show that, among all surfaces, emerged most suitable adsorbent HXU. Hence, it can be used modeling future material hydroxyurea.

Language: Английский

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Computational design and molecular modeling of the interaction of nicotinic acid hydrazide nickel-based complexes with H₂S gas

RSC Advances, Journal Year: 2022, Volume and Issue: 12(47), P. 30365 - 30380

Published: Jan. 1, 2022

The application of nickel complexes nicotinic acid hydrazide ligand as a potential gas-sensor and adsorbent material for H2S gas was examined using appropriate density functional theory (DFT) calculations with the ωB97XD/Gen/6-311++G(d,p)/LanL2DZ method. FT-IR spectrum synthesized exhibited medium band at 3178 cm-1 attributed to ν(NH) stretching vibrations strong bands 1657 1600 corresponding presence ν(C[double bond, length m-dash]O) m-dash]N) vibration modes. In nickel(ii) complex, experience negative shifts 1605 1580 cm-1, respectively, compared ligand. This indicates coordination carbonyl oxygen azomethine nitrogen atoms Ni2+ ion. Thus, sensing mechanism indicated short recovery time that work function value increases all complexes, necessitating an excellent sensor material. profound assertion given complex surfaces very dense stability regards their relevant binding energies various existing studies.

Language: Английский

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Transition Metal-Decorated B₁₂N₁₂–X (X = Au, Cu, Ni, Os, Pt, and Zn) Nanoclusters as Biosensors for Carboplatin

ACS Omega, Journal Year: 2023, Volume and Issue: 8(11), P. 10006 - 10021

Published: March 7, 2023

Theoretical studies on the adsorption, sensibility, and reactivity of a boron nitride nanocage decorated with Au, Cu, Ni, Os, Pt, Zn metals as biosensor material were carried out for adsorption carboplatin by applying density functional theory computation at B3LYP-GD3BJ/def2svp level theory. All optimized structures, well calculations regards studied objective including electronic properties, geometry optimization parameters, energy studies, natural bond orbital analysis, topology sensor mechanistic thermodynamic properties (ΔG ΔH), investigated herein. As result, noticeable change in gap surfaces when interacting accounted surfaces' reactivity, stability, conductivity, work function, overall ability, implying that are good materials sensing carboplatin. Furthermore, negative energies obtained suggest surface has superior ability to sense chemisorption was seen. Substantially, geometric short length after thermodynamically spontaneous reactions, acceptable mechanism results demonstrate have strong characteristics

Language: Английский

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Comparative study of the efficiency of silicon carbide, boron nitride and carbon nanotube to deliver cancerous drug, azacitidine: A DFT study

Computers in Biology and Medicine, Journal Year: 2023, Volume and Issue: 154, P. 106593 - 106593

Published: Jan. 30, 2023

Language: Английский

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Heteroatom (B, N, P, and S)-Doped Cyclodextrin as a Hydroxyurea (HU) Drug Nanocarrier: A Computational Approach

ACS Omega, Journal Year: 2023, Volume and Issue: 8(11), P. 9861 - 9872

Published: March 8, 2023

Theoretical examination of hydroxyurea adsorption capabilities toward the cyclodextrin surface for proper drug delivery systems was carried out utilizing DFT simulations. The study aims to assess efficacy doped (doped with boron, nitrogen, phosphorus, and sulfur atoms) in increasing its stability efficiency intermolecular interactions, hence facilitating optimal delivery. energies were found follow a decreasing order B@ACD-HU>N@ACD-HU>P@ACD-HU>S@ACD-HU −0.046, −0.0326, −0.015, 0.944 kcal/mol, respectively. S@ACD-HU complex, unlike previous systems, had physical energy. N@ACD-HU B@ACD-HU complexes shortest bond lengths 1.42 Å (N122-C15) 1.54 (B126-C15), HOMO LUMO values also high identical −6.367 −2.918 eV (B@ACD-HU) −6.278 −1.736 (N@ACD-HU), respectively, confirming no chemical interaction. has largest energy gap 4.54 eV. For QTAIM analysis plots, maximum electron density ellipticity index detected B@ACD-HU, 0.600 au (H70-N129) 0.8685 (H70-N129), but exhibited Laplacian 0.7524 a.u (H133-N122). fragments' TDOS, OPDOS, PDOS strong interaction greater than 1, they different Fermi levels, highest value −8.16 complex. Finally, NCI revealed that noncovalent. According literature, van der Waals form interactions is used forces cavities. more greenish color spatial These two have outperformed other resulting efficient They negative energies, length, HOMO/LUMO gap, stabilization energy, strongest bonding effect, density, index, binds together.

Language: Английский

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Surface modification of transition metals (TM: Mn, Fe, Co) decorated Pt-doped carbon quantum dots (Pt@CQDs) nanostructure as nonenzymatic sensors for nitrotyrosine (a biomarker for Alzheimer): Perspective from density functional theory

Materials Science in Semiconductor Processing, Journal Year: 2024, Volume and Issue: 174, P. 108245 - 108245

Published: Feb. 20, 2024

Language: Английский

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Detection of hydrogen fluoride (HF) gas by Mg12O11-X (X = S, P, N, and B) nanosurfaces

Chemical Physics Impact, Journal Year: 2022, Volume and Issue: 5, P. 100129 - 100129

Published: Nov. 21, 2022

In this paper, using the density functional theory (DFT) at B3LYP/6-311++G (d, p) level of theory, effectiveness and abilities Mg12O12 doped with B, N, P S as adsorbents: Mg12O11S, Mg12O11N, Mg12O11P, Mg12O11B for HF gas was investigated frontier molecular orbital, natural bond state, adsorption energy topology analysis. From our results energies, all calculated Eads various modifications are negative which is an indication surfaces potential to adsorbed molecule. Nonetheless, highest observed HF-Mg12O11S -42.06 kJ/mol while lowest HF-Mg12O12 -8.78 kJ/mol. The total state (DOS) analysis also shows that, doping heteroatoms on surface decreases HOMO, LUMO band gap, therefore, has a significant influence electronic properties surfaces. Also, Mg12O11S kj/mol compared other potentials supported by findings. Therefore, considerably more than others

Language: Английский

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Modeling the anti-Methicillin-Resistant Staphylococcus aureus (MRSA) Activity of (E)-6-chloro-N ² -phenyl-N ⁴ -(4-Phenyl-5-(Phenyl Diazinyl)-2λ ³ , 3 λ ² - Thiazol-2-yl)-1, 3, 5-Triazine-2,4- Diamine

Polycyclic aromatic compounds, Journal Year: 2022, Volume and Issue: 43(9), P. 7942 - 7969

Published: Dec. 28, 2022

AbstractTo combat the rise of multidrug-resistant microorganisms like methicillin-resistant Staphylococcus aureus (MRSA), new antibiotic classes are required. Hence, experimental and theoretical calculation utilizing density functional theory (DFT) approach in-silico molecular docking have been exploited in this study on title molecule: (E)-6-chloro-N2-phenyl-N4-(4-phenyl-5-(phenyl diazinyl)-2λ3, 3 λ2- thiazol-2-yl)-1, 3, 5-triazine-2,4- diamine (CPTD) at B3PW91, ɷB97XD, PBE0/6-311++G(d, p) level to elucidate its drug potential against MRSA. Molecular analysis was performed proposed structure using following proteins PDB: ID 3T07, 4DKI, 6H50, 6U3Y best binding scores with ligand were examined be −9.6 kcal/mol, −7.2 −6.4 −8.6 kcal/mol respectively. However, it's worth noting that 3T07 displayed greater ability revealing essential amino acids as several active sites seen adhering efficiently CPTD. The dynamic simulation corroborated case protein backbone atoms, it found average RMSD values for complexes CPTD + 6H5O, and, 2.719 Å, 4.122 4.021 4.619 Å Thus, can fervently stated substantiates antibacterial or inhibitory than clindamycin, hereafter developed pharmaceutically curb MRSA.Keywords: Methicillin resistant (MRSA)DFTpharmacokineticmolecular AcknowledgementsThe authors acknowledge centre high performance computing (CHPC), University Johannesburg, South Africa providing computational resources research project.Disclosure statementNo conflict interest reported by author(s).Author contributionsHL: Project conceptualization, design, supervision. IB: Writing, results extraction, analysis, manuscript first draft. GEM, TEG FOE: Manuscript revision, review, proofreading, editing, analysis. TOUIA, HP: PN, OS, ECA, EUE, IJE: Resources, editing.Additional informationFundingThis not funded any Governmental Non-governmental agency.

Language: Английский

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Metals (Ga, In) decorated fullerenes as nanosensors for the adsorption of 2,2-dichlorovinyldimethylphosphate agrochemical based pollutant

Scientific Reports, Journal Year: 2023, Volume and Issue: 13(1)

Published: June 28, 2023

Owing to the fact that use of 2,2-dichlorovinyldimethylphosphate (DDVP) as an agrochemical has become a matter concern due its persistence and potential harm environment human health. Detecting addressing DDVP contamination is crucial protect health mitigate ecological impacts. Hence, this study focuses on harnessing properties fullerene (C60) carbon materials, known for their biological activities high importance, develop efficient sensor DDVP. Additionally, sensor's performance enhanced by doping it with gallium (Ga) indium (In) metals investigate sensing trapping capabilities molecules. The detection carefully examined using first-principles density functional theory (DFT) at Def2svp/B3LYP-GD3(BJ) level theory, specifically analyzing adsorption chlorine (Cl) oxygen (O) sites. energies Cl site were determined - 57.894 kJ/mol, 78.107 99.901 kJ/mol Cl_DDVP@C60, Cl_DDVP@Ga@C60, Cl_DDVP@In@C60 interactions, respectively. At O site, found be 54.400 114.060 114.056 O_DDVP@C60, O_DDVP@Ga@C60, O_DDVP@In@C60, energy analysis highlights chemisorption strength between surfaces molecule sites adsorption, indicating exhibits higher energy, which more favorable according thermodynamics analysis. Thermodynamic parameters (∆H ∆G) obtained from suggest considerable stability indicate spontaneous reaction in order O_DDVP@Ga@C60 > O_DDVP@In@C60 O_DDVP@C60. These findings demonstrate metal-decorated adsorbed biomolecule offer sensitivity detecting organophosphate

Language: Английский

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Synthesis, Spectroscopic, DFT Study, and Molecular Modeling of Thiophene-Carbonitrile Against Enoyl-ACP Reductase Receptor

Chemistry Africa, Journal Year: 2022, Volume and Issue: 6(2), P. 945 - 966

Published: Dec. 10, 2022

Language: Английский

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