Mn-doped covalent organic framework (COF), graphene, and their nanocomposite (Mn@GP/COF) as sensors for oil-dissolved gases in transformer: A computational study

Materials Today Communications, Год журнала: 2024, Номер 38, С. 108363 - 108363

Опубликована: Фев. 12, 2024

Язык: Английский

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Insights into MXene-based materials for environmental applications: Performance, mechanisms, and future directions

FlatChem, Год журнала: 2025, Номер unknown, С. 100825 - 100825

Опубликована: Янв. 1, 2025

Язык: Английский

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

Scientific Reports, Год журнала: 2023, Номер 13(1)

Опубликована: Июнь 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

Язык: Английский

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Molecular simulation of Cu, Ag, and Au-decorated Molybdenum doped graphene nanoflakes as biosensor for carmustine, an anticancer drug

Materials Science in Semiconductor Processing, Год журнала: 2023, Номер 165, С. 107669 - 107669

Опубликована: Июнь 13, 2023

Язык: Английский

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Chemically effect of small molecules (X = CF3, COOH, NH2, NO2) functionalized covalent organic framework (X–COF) as sensors for glyphosate: A computational study

Chemical Physics Impact, Год журнала: 2024, Номер 8, С. 100510 - 100510

Опубликована: Фев. 5, 2024

The intrinsic structural characteristics of covalent organic frameworks (COFs) significantly influence their adsorption capabilities, particularly in the context glyphosate. In this study, diverse COFs, incorporating distinctive functional groups (-COOH, -NH2, -NO2, and -CF3), were strategically designed to showcase effectiveness functionalized COFs adsorbing glyphosate utilizing density theory (DFT) at M06-2X/Gen/6-311G(d)/LanL2DZ method. non-covalent nature interactions seen systems was through a visual such as QTAIM NCI analyses. phenomena results chemisorption, with GCS@COF-NH2 (CN1) complex possessing highest negative energy -1.313 eV. Also, relatively higher values observed GCS@COF-CF3 (CC1) (-1.305 eV), GCS@COF-COOH (CC2) (-1.239 GCS@COF-NO2 (CN2) (-1.147 eV) complexes. surfaces are stabilized due increment Eg upon adsorption, CN2 CN1 complexes least gap values, indicating lower stability electrical conductivity, electron distribution, sensitivity. Hence, COF-NH2 surface has potential be used an adsorbent material for pollutants, then followed by COF-NO2 surface.

Язык: Английский

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Impact of solvation on plant-derived cyclic octapeptide alkaloid reactivity and drug suitability against target proteins implicated in leukemia: DFT, pharmacokinetics and molecular docking studies

Journal of Molecular Structure, Год журнала: 2025, Номер unknown, С. 142504 - 142504

Опубликована: Апрель 1, 2025

Язык: Английский

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Impact of polar (DMSO, ethanol, water) solvation on geometry, spectroscopy (FT-IR, UV, NMR), quantum chemical parameters, and the antifungal activities of benzothiazole derivative by molecular docking approach

Chemical Physics Impact, Год журнала: 2023, Номер 7, С. 100349 - 100349

Опубликована: Окт. 18, 2023

Due to their ubiquity and the rise of drug-resistant forms, Candida albicans infections pose a serious threat world health. Exploring new molecular possibilities is essential in order create newer antifungal medicines address this challenge. Herein, use density functional theory at B3LYP-D3BJ/aug-cc-pVDZ method along with silico docking was utilized examine effects polar (DMSO, ethanol, water) solvation on reactivity, spectral (NMR, UV, FT-IR) investigation, potential bis[ethyl2-(4-hydroxy-3-{(E)-[(1,3-benzothiazol-2-yl)inimo]methyl} phenyl)-4-methyl-1,3-thiazole-5-carbo -xylate (BTZ). The study finds that solvents exert notable influence BTZ's highest energy gap observed gas phase value 3.4939 eV while solvents; values are 3.4477, 3.4422 for DMSO, water, respectively. This observation implies BTZ may exhibit varying degrees reactivity under different solvents. To evaluate suitability as agent, absorption, distribution, metabolism, excretion, toxicity (ADMET) studies were conducted which reveals adheres Lipinski's rule five, demonstrating its drug-like potential. Molecular simulations against proteins (1ZAP 6ZDU) show promising binding affinities, exhibiting strong interaction 1ZAP (-5.4 kcal/mol). findings research contribute valuable insights into activity BTZ, providing candidate further exploration quest effective treatments infections.

Язык: Английский

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Single crystal X-ray diffraction analysis, spectroscopic measurement, quantum chemical studies, antimicrobial potency and molecular docking of a new [Co(NCS)4]2(C6H17N3)2·4H2O coordination compound based on piperazine-thiocyanate as co-ligand

Journal of Molecular Structure, Год журнала: 2023, Номер 1298, С. 136997 - 136997

Опубликована: Ноя. 3, 2023

Язык: Английский

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RETRACTED ARTICLE: Single-atoms (N, P, S) encapsulation of Ni-doped graphene/PEDOT hybrid materials as sensors for H2S gas applications: intuition from computational study

Scientific Reports, Год журнала: 2023, Номер 13(1)

Опубликована: Ноя. 1, 2023

Abstract This comprehensive study was dedicated to augmenting the sensing capabilities of Ni@GP_PEDOT@H 2 S through strategic functionalization with nitrogen, phosphorus, and sulfur heteroatoms. Governed by density functional theory (DFT) computations at gd3bj-B3LYP/def2svp level theory, investigation meticulously assessed performance efficacy electronically tailored nanocomposites in detecting H gas—a corrosive byproduct generated sulfate reducing bacteria (SRB), bearing latent threats infrastructure integrity especially oil gas industry. Impressively, analysed systems, comprising S, N_Ni@GP_PEDOT@H P_Ni@GP_PEDOT@H S_Ni@GP_PEDOT@H unveiled both structural electronic properties noteworthy distinction, thereby substantiating their heightened reactivity. Results adsorption studies revealed distinct energies (− 13.0887, − 10.1771, 16.8166, 14.0955 eV) associated respectively Ni@GP_PEDOT systems. These disparities vividly underscored diverse strengths adsorbed on surfaces, significantly accentuating robustness as a premier adsorbent, fuelled notably strong sulfur-surface interactions. Fascinatingly, sensor descriptor findings multifaceted facets pivotal for detection. Ultimately, molecular dynamic simulations corroborated cumulative findings, collectively underscoring significance this propelling domain detection device innovation.

Язык: Английский

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Exploration of semi-carbazone derivatives as promising agents against cholera: Insights from spectroscopic analysis, reactivity studies (ELF, HOMO-LUMO, NBO), solvation effects, and molecular docking investigations

Chemical Physics Impact, Год журнала: 2023, Номер 8, С. 100438 - 100438

Опубликована: Дек. 21, 2023

This study is aimed at evaluating the impact of solvation on structural, spectroscopy (UV, NMR, FT-IR), reactivity, bonding interactions, and drug potential Pyridine 4-Carbaldehyde Semi-carbazone (PCS) against disease (cholera) causing protein in Gram-negative bacterium; Vibrio cholerae. Notably, was carried out using both experimental theoretical calculations based density functional theory (DFT) GD3B/B3LYP/6-311G++(2D,2P) level along with molecular docking. Results from UV- spectrum showed very fair absorption levels across different solvents used, peaks 463nm, 467nm, 470nm 468nm for PCS_DMSO, PCS_ETOH, PCS_H2O PCS_MEOH respectively. The reveals discrepancies between 1H NMR shifts. However, 13C shifts show minute differences. RDG analysis steric repulsions pyridine ring. Whereas, investigation electronic properties reveal that decreasing order PCS_DMSO (3.668eV) > (3.206eV) (3.202eV) PCS_ETOH (0.312eV). results docking PCS had binding affinities -5.0 Kcal/mol 7P3R -5.4 1XTC which happen to be much lesser than -10.2 formed erythromycin 7P3R. a non-feasible interactions biding affinity 18.0 Kcal/mol. MD simulation PCS-MEOH higher energy value PCS-DMSO, PCS-ETOH, PCS-H2, indicating it can interact other substances more effectively, disperse quickly. These various studied objectives, however, suggest lead compound tackling incidence, distribution prevalence cholera.

Язык: Английский

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