Metals (Cu, Ag, Au) encapsulated gallium nitride nanotubes (GaNNTs) as sensors for hexabromodiphenyl ether (HBDE) emerging organic pollutant: A computational study

Journal of Saudi Chemical Society, Год журнала: 2023, Номер 27(4), С. 101667 - 101667

Опубликована: Июнь 1, 2023

This study is aimed at investigating the potential of transition metals (Cu, Ag, Au) doped gallium nitride nanotubes (GaNNTs) as sensor materials for enhanced detection hexabromodiphenyl ether (HBDE) an emerging organic pollutant that has been linked to several health problems, including developmental and neurological disorders, hormonal imbalances, cancer. Using density functional theory (DFT) method B3LYP-D3(BJ)/def2SVP level theory, pristine metal (Ag, Au, Cu) (GaNNT) nanotube sense detect HBDE was evaluated. The interaction on surface evaluated two sites, bromine (Br) oxygen (O) sites evaluate best conformation adsorption. results showed Br site preferred adsorption with binding energies −43.926 kcal/mol, kcal/mol −31.376 [email protected], protected] respectively. mechanism found be chemisorption doping GaNNT enhance conductivity sensitivity towards adsorbent. result thermodynamic assay also affirmed spontaneous favorable nature Overall, various analysis considered so far, points functionalized could used HBDE.

Язык: Английский

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Polypyridyl Coordinated Re(I) complexes for human tenascin-C (TNC) as an Antibreast Cancer Agent: An Intuition from Molecular Modeling and Simulations

Polycyclic aromatic compounds, Год журнала: 2023, Номер 44(2), С. 1221 - 1237

Опубликована: Март 20, 2023

Breast cancer continues to be the biggest cause of mortality for women worldwide, taking lives millions each year. As a result, scientists are now exploring possibility metal-based complexes as anticancer therapies. Notwithstanding, polypyridyl coordinated Re(I) have demonstrated tremendous promise cancer-fighting medications. Therefore, intent this research is investigate theoretically spectral properties, compute density functional theory (DFT), and simulate molecular docking containing functionalized 2,2′-bipyridine N,N′-donor bidentate ligands: 5,5′-DiMBpy in (1a), 4,4′-DiMBpy (2a), 4,4′-DiMoxBp (3a) therapy application. Intriguingly, complex Re(2a) achieved greatest MolDock score H-bond energy following interactions with target receptors utilized, followed by Re(1a) Re(3), respectively. Thus elucidating studied compounds efficient mitigation breast cancer.

Язык: Английский

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Investigation of the site-specific binding interactions and sensitivity of ochratoxin with aluminum nitride (Al12N12) nanoclusters. An intuition from Quantum Chemical Calculations

Chemical Physics Impact, Год журнала: 2023, Номер 6, С. 100221 - 100221

Опубликована: Май 15, 2023

Density functional theory (DFT) computing was used in this study to examine the feasibility for detecting interaction of nitrogen ([email protected]), oxygen and chlorine protected]) with surface an aluminum nitride (Al12N12) nanocluster. The DFT/PBE0-D3/aug-cc-pVDZ approach heavily utilised computations quantum electronic structural characteristics, energies, sensing parameters. Fascinatingly, results showed that [email protected], a value 2.04 eV, possessed higher energy gap, making it most stable among spatial orientations. Meanwhile, Oc[email protected] had lowest gap 1.55 least more reactive compound. More so, natural bond analysis (NBO) indicated has highest perturbation adsorption atoms. However, decrement observed values 1.55, 1.82, respectively, compared 2.37 eV Al12N12 Also, greatest negative -2.466 thus, possesses fastest recovery time 3.3E-158 s. 1.6E-156 s, responsive 1.94E-86. response 1.616 followed by 1.757 s 1.881 Thus, can be inferred is preferred orientation site ochratoxin upon AlN due its high energy, stability, time. Using aforementioned method, provides valuable insights into interactions Ochra potential as material.

Язык: Английский

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First-principles study of adsorption and sensing properties of Re and Tc-doped gallium nitride nanotube (GaNNT) for oil-dissolved gases

Results in Chemistry, Год журнала: 2023, Номер 5, С. 100980 - 100980

Опубликована: Янв. 1, 2023

In this study, the density functional theory (DFT) method at B3LYP-GD3BJ/def2svp level of computation was employed to elucidate adsorption properties oil-dissolved gases; ethyl (C2H2), methane (CH4), and hydrogen (H2) gas molecule on pure, rhenium (Re), technetium (Tc) doped GaNNT. The results frontier molecular orbitals shows that doping Re Tc GaNNT surface increases conductive sensitivity surfaces towards investigated molecules. ([email protected]) enhances stabilization donor acceptor before after considered DOS each these materials is influenced by presence dopants Tc. atoms significantly energy in for complexes. molecules its counterparts were analyzed compared calculating structure obtain most stable structures. We calculated energies found CH4 adsorbed positively all systems, but H2 more effectively with an Eads −0.008 eV. Positive values weak are outcome other adsorptions. Additionally, systems experienced substantial adsorptions following complexation C2H2. equivalent C2H2GaNNT, C2H2[email protected], protected] –32.550 eV, –32.061 −31.685 respectively. GaNNT, hand, believed adsorb C2H2 better than 32.550 a adsorbent high negative Eads, it inappropriate sensing due minimal conductivity change.

Язык: Английский

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Colorimetric cotton sensors fabricated by ultraviolet photografting for acidic gas detection: optimization and characterization

Cellulose, Год журнала: 2024, Номер 31(6), С. 3821 - 3842

Опубликована: Март 21, 2024

Язык: Английский

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Ni-modified boron nitride nanocones as nonlinear optical active drug carriers, a DFT study

Optical and Quantum Electronics, Год журнала: 2024, Номер 56(7)

Опубликована: Май 25, 2024

Язык: Английский

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Isolation, vibrational analysis, quantum chemical studies, nature of bonding, and molecular docking studies of triterpenoid isolates from Ganoderma lucidum as potent typhoid fever agent

Journal of the Indian Chemical Society, Год журнала: 2023, Номер 100(8), С. 101065 - 101065

Опубликована: Июль 15, 2023

Язык: Английский

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Density functional theory study of Ni-modified B12N12 nanocages as promising nonlinear optical materials

Chemical Physics Letters, Год журнала: 2023, Номер 830, С. 140769 - 140769

Опубликована: Авг. 20, 2023

Язык: Английский

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Theoretical investigation of the sensing performance of XCN and Y2S (X = H, Cl and Y = H, O) hazardous gases by pristine and decorated Be10O10 nanoring. A DFT Perspective

Structural Chemistry, Год журнала: 2024, Номер unknown

Опубликована: Окт. 9, 2024

Язык: Английский

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A DFT study on antimonene as a drug delivery vehicle for carmustine, lomustine and nitrosourea anticancer drugs

Molecular Physics, Год журнала: 2024, Номер unknown

Опубликована: Окт. 9, 2024

We used antimonene (Sb) as a delivery vehicle for transporting drugs like Carmustine (CMT), Lomustine (LOMU) and Nitrosourea (NU) in both gaseous liquid states. The Sb nanosheet structure is stable, its potential drug adsorption has been investigated parallel perpendicular directions. configuration most stable with higher energy of −1.18 eV, −0.63 eV −1.14 LOMU, CMT NU respectively. structural parameters, electronic properties, work function chemical reactivity. Only alters the Sb's semiconductor behaviour to metallic shortest recovery time direction. Hirshfield charge analysis revealed that displays electron accepting whereas act donors. decreased LOMU enhances substrate activity, indicating stronger interactions may improve delivery. confirmed drug's effective interaction amino acids without impairing proteins. Furthermore, calculated results predicted minimal acidic environment malignant growth, CM, could start release from surface significantly altering properties. This study illustrates how holds promise an carrier biomedical applications.

Язык: Английский

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