Influence of anionic species on the molecular structure, nature of bonding, reactivity, and stability of ionic liquids-based on 1-butyl-3-methylimidazolium

Journal of Molecular Liquids, Год журнала: 2023, Номер 387, С. 122657 - 122657

Опубликована: Июль 24, 2023

Язык: Английский

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Elucidation of collagen amino acid interactions with metals (B, Ni) encapsulated graphene/PEDOT material: Insight from DFT calculations and MD simulation

Journal of Molecular Liquids, Год журнала: 2023, Номер 390, С. 122950 - 122950

Опубликована: Авг. 31, 2023

Язык: Английский

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Studies on transition metals (Rh, Ir, Co) doped silicon carbide nanotubes (SiCNT) for the detection and adsorption of acrolein: Insight from DFT approach

Materials Science and Engineering B, Год журнала: 2023, Номер 296, С. 116668 - 116668

Опубликована: Июнь 20, 2023

Язык: Английский

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Design and synthesis of novel 1,2,3-triazole linked hybrids: Molecular docking, MD simulation, and their antidiabetic efficacy as α-Amylase inhibitors

Journal of Molecular Structure, Год журнала: 2023, Номер 1285, С. 135493 - 135493

Опубликована: Апрель 1, 2023

Язык: 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, Год журнала: 2024, Номер 174, С. 108245 - 108245

Опубликована: Фев. 20, 2024

Язык: Английский

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Modeling of Cu, Ag, and Au-decorated Al12Se12 nanostructured as sensor materials for trapping of chlorpyrifos insecticide

Computational and Theoretical Chemistry, Год журнала: 2023, Номер 1226, С. 114218 - 114218

Опубликована: Июнь 27, 2023

Язык: Английский

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Functionalized boron doped graphene (BGP) as smart nanocarrier for delivery of hydroxyurea (HU) drug

Chemical Physics Impact, Год журнала: 2023, Номер 7, С. 100291 - 100291

Опубликована: Авг. 27, 2023

The concerning toxicity associated with Hydroxyurea (HU), an anticancer drug used in cancer treatment, has spurred significant attention within the research community over years. To address this adverse effect, there is a critical need for smart and targeted delivery system (Nano carrier) that can effectively deliver to tumor site while minimizing side effects patient. In study, we employed density functional theory computations at (DFT)/ωB97XD/6-311++G (d, p) level of evaluate adsorption properties functionalized boron-doped graphene (BGP) surfaces, namely COOH@BGP, NH2@BGP, OH@BGP, HU drug. electronic analysis revealed COOH@BGP/HXU (M2) exhibited most favorable reactivity energy gap value 5.3756eV, making it reactive surface compared other complexes investigated. Moreover, comprehensive natural bond orbital was conducted investigate hyper-conjugative effects, hybridization, charge transfer, H-bonding interactions systems studied. results confirmed following trend: HXU-COOH@BGP > HXU-OH@BGP (K2) HXU-NH2@BGP (Q2). Additionally, topological (QTAIM) Non-covalent interaction (NCI) were performed ascertain forces play. strongly support electrostatic force M2 complex, suggesting presence hydrogen facilitate doped surface's ability bind HXU enhance smooth investigated Furthermore, studies negative values, indicating adsorption. Among all analyzed complexes, nanocarrier demonstrated suitable characteristics These findings hold promise development efficient could potentially mitigate treatment outcomes."

Язык: Английский

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Metals (B, Ni) encapsulation of graphene/PEDOT hybrid materials for gas sensing applications: A computational study

Talanta Open, Год журнала: 2023, Номер 8, С. 100252 - 100252

Опубликована: Авг. 24, 2023

Recent attention has been directed towards the role of greenhouse gases, including methane (CH4), carbon dioxide (CO2), and ammonia (NH3), in driving climate change global warming by trapping heat within Earth's atmosphere. This ignited an escalating interest among researchers to devise sensor materials capable efficiently detecting monitoring these gases. Herein, a novel interface material composed boron (B) nickel (Ni) encapsulated graphene/PEDOT matrix (B_Ni@GP_PEDOT) was subjected comprehensive simulations employing density functional theory (DFT) at B3LYP-GD3(BJ)/Def2-SVP level theory. The primary objective assess potential B_Ni@GP_PEDOT capturing targeted ruminant outcomes molecular dynamics unveiled favorable interaction between all three with CO2 displaying strongest attractive interaction. Interestingly, also revealed substantial rise system temperature during interaction, indicative significant energy transfer from gases solid structure. Furthermore, insightful evolution band gap observed, signifying increased stability. Specifically, sequence B_Ni@GP_PEDOT_NH3 < B_Ni@GP_PEDOT_CH4 B_Ni@GP_PEDOT_CO2 established, corresponding ascending energies 1.30 1.49 1.72 1.78 eV, respectively. Intriguingly, analysis mechanistic adsorption behavior studied indicated varying degrees for adsorption: B_Ni@GP_PEDOT_NH3, -0.273, -0.191, -0.047 nature adsorbent adsorbates meticulously explored using Quantum Theory Atoms Molecules (QTAIM) Non-Covalent Interaction (NCI) analysis, yielding that perfectly aligned. observed have more stable configuration

Язык: Английский

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Synthesis, Characterization and Theoretical Investigations on the Molecular Structure, Electronic Property and anti-Trypanosomal Activity of Benzenesulphonamide-Based Carboxamide and Its Derivatives

Polycyclic aromatic compounds, Год журнала: 2022, Номер 43(10), С. 8690 - 8709

Опубликована: Дек. 5, 2022

Sulfonamide-based carboxamide drugs have multiple active sites that confers them with a variety of chemical and pharmacological activities. The combination structural functionalities has been established to be vital in the drug discovery process. synthesis novel, nontoxic, cheap effective anti-parasitic analogues is trending aspect pharmaceutical medicinal chemistry research. In this research, synthesis, characterization, density functional theory (DFT) investigation reactivity anti-trypanosomal simulation benzenesulphonamide-based derivatives was carried out for 2-[N-(benzenesulfonyl)-1-phenylformamido]-N-(4-nitrophenyl)acetamide(BPNA), 2-[N-(benzenesulfonyl)-1-phenylformamido]-N-(4-nitrophenyl)-3-phenylpropanamide (BPNPP), 2-[N-(benzenesulfonyl)-1-phenylformamido]-3-(1H-indol-2-yl)-N-(4-nitrophenyl)propenamide (BPINP) 2-[N-(benzenesulfonyl)-1-phenylformamido]-4-methyl-N-(4-nitrophenyl)pentanamide (BPMNP) following an environmentally friendly zinc chloride catalyst mediated synthesis. lower value HOMO-LUMO energy gap (2.9756 eV) observed BPMNP indicated its higher biological activity. global electrophilicity index (ω), which related hardness potential line other descriptors showed order > BPINP BPNPP BPNA. NBO analysis σ → σ*, σ* →π*, π π*, π* transitions were all compounds while lowest highest stabilization energy, respectively. From molecular docking analysis, again, most stable binding − 9.6 kcal/mol bond length 1.99 Å, evidently performing better than standard −7.6 2.89 obtained follow decreasing as thus; BPNA strongly indicates alkane-substituted benzenesulphonamide carboxamides especially possess potent curative properties against trypanosomiasis.

Язык: Английский

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Organochlorine detection on transition metals (X=Zn, Ti, Ni, Fe, and Cr) anchored fullerenes (C₂₃X)

ChemistrySelect, Год журнала: 2023, Номер 8(2)

Опубликована: Янв. 12, 2023

Abstract Herein, the Kohn‐Sham K density functional theory (DFT) approach has been employed to investigate adsorption and sensing efficacy of C 23 X (X=Zn, Ti, Ni, Fe, Cr) nanoclusters towards a selected organochlorine derivative (chloronaphthalene). CLN@C Ti ( T1 ) Cr (C1) complexes indicated stronger as confirmed by energy values −68.3384 −49.3581 Kcal/mol. Also, higher change in charge transfers −1.7134 −1.0414 observed C1 respectively this result was further strengthened dipole moment analysis. surfaces reflect 5.7126 4.7552 D respectively, indicating separation interactions upon chloronaphthalene (CLN). Rich blue color possessed all 3D isosurface Reduced Density Gradient (RDG) plots, signifies presence very strong force attraction hydrogen bond interaction. These results are consistent with topological analysis those mechanisms, thus, leading conclusive scientific report that exhibit relatively better for detection CLN. Hence, it can be coupling future sensor device CLN molecule.

Язык: Английский

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