Electrocatalytic activity of metal encapsulated, doped, and engineered fullerene-based nanostructured materials towards hydrogen evolution reaction

Scientific Reports, Год журнала: 2022, Номер 12(1)

Опубликована: Сен. 16, 2022

The utilization of nanostructured materials as efficient catalyst for several processes has increased tremendously, and carbon-based encompassing fullerene its derivatives have been observed to possess enhanced catalytic activity when engineered with doping or decorated metals, thus making them one the most promising nanocage hydrogen evolution reaction (HER) during electro-catalysis. Prompted by these, reported electrochemical, electronic stability advantage, an attempt is put forward herein inspect metal encapsulated, doped, dependent HER C24 effective electro-catalyst HER. Density functional theory (DFT) calculations utilized evaluate four proposed bare systems: (C24), calcium encapsulated (CaencC24), nickel-doped (NidopCaencC24), silver (AgdecNidopCaencC24) at TPSSh/GenECP/6-311+G(d,p)/LanL2DZ level theory. obtained results divulged that, a potential decrease in energy gap (Egap) occurred systems, while sparing increase was upon adsorption onto surfaces, these surfaces where also maintain least EH–L AgdecNidopCaencC24 surface exhibited electrocatalytic compared others. showed that properties systems evinced correspondent result their electrochemical properties, Ag-decorated proficient $$({E}_{ads}^{H})$$ Gibb's free (ΔGH) value. Ni-doped were found both good excellent electro-catalytic property activities.

Язык: Английский

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The Assessment of Anticancer and VEGFR-2 Inhibitory Activities of a New 1H-Indole Derivative: In Silico and In Vitro Approaches

Processes, Год журнала: 2022, Номер 10(7), С. 1391 - 1391

Опубликована: Июль 17, 2022

Corresponding to the reported features of anti-VEGFR-2-approved compounds, a new 1H-indole derivative (compound 7) was designed. The inhibitory potential designed compound revealed via molecular docking study that showed appropriate binding. Then, MD simulation (six studies) over period 100 ns performed confirm precise binding and optimum energy. Additionally, MM-GBSA reaffirmed perfect binding, exhibiting total energy −40.38 Kcal/Mol. experiments named essential amino acids in protein–ligand interaction, employing decomposition revealing diversity interactions 7 inside VEGFR-2 enzyme. As is new, DFT were utilized for structure optimization. results validated coherent interaction with A good value drug-likeness acknowledged silico ADMET studies. Interestingly, experimental vitro prohibitory better than sorafenib, demonstrating an IC50 25 nM. Notably, strong effects 10 against two cancer cell lines (MCF-7 HCT 116) established values 12.93 11.52 μM, disclosing high selectivity indexes 6.7 7.5, respectively.

Язык: Английский

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RETRACTED: Metal-Doped Al₁₂N₁₂X (X = Na, Mg, K) Nanoclusters as Nanosensors for Carboplatin: Insight from First-Principles Computation

The Journal of Physical Chemistry B, Год журнала: 2022, Номер 126(27), С. 5066 - 5080

Опубликована: Июль 5, 2022

This theoretical study focuses on the adsorption, reactivity, topological analysis, and sensing behavior of metal-doped (K, Na, Mg) aluminum nitride (Al12N12) nanoclusters using first-principle density functional theory (DFT). All quantum chemical natural bond orbital (NBO), free energies (ΔG, ΔH), sensor parameters were investigated ωB97XD with 6-311++G(d,p) basis set. The trapping carboplatin (cbp) onto surfaces doped Al12N12 was studied four functionals PBE0-D3, M062X-D3, ωB97XD, B3LYP-D3 at Overall, substantial change in energy gap after adsorption process affects work function, field emission, electrical conductivity clusters, hence making a better material for detecting carboplatin. Higher solvation obtained polar solvents compared to nonpolar solvents. Moreover, negative obtained, which therefore shows that engineered are highly efficient relatively strong show mechanism is by chemisorption, K- Na-doped metal clusters acted as sensors Also, analysis comparison previous studies exhibited very high stability regard their relevant binding hydrogen interactions.

Язык: Английский

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Structural analysis, reactivity descriptors (HOMO-LUMO, ELF, NBO), effect of polar (DMSO, EtOH, H2O) solvation, and libido-enhancing potential of resveratrol by molecular docking

Chemical Physics Impact, Год журнала: 2023, Номер 7, С. 100296 - 100296

Опубликована: Авг. 30, 2023

The profound impact of health challenges related to libido, encompassing sexual dysfunction, hormonal imbalances, relationship difficulties, stress, anxiety, depression, and the effects certain medical conditions or medications, calls for urgent mitigative measures. As a result, this study meticulously explores compound Resveratrol (Res) uncover its substantial properties concerning libido enhancement. was optimized using DFT/ωB97XD/6-311G++(d, p) basis set in different solvents, namely DMSO (dimethyl sulfoxide), ethanol, water. Notably, geometry investigation reveals that structural bond variations can be attributed factors such as solvent polarity, screening effects, hydrogen bonding, solvation energy, conformational preferences. Substantially, Frontier Molecular Orbital (FMO) analysis explored HOMO values resulting 7.59198eV, 7.5514eV, 7.59687eV RES_DMSO, RES_EtOH, RES_H2O, respectively. Correspondingly, their LUMO were found 7.5955eV, 7.5648eV, 7.5982eV, leading respective band gaps 0.0035eV, 0.0133eV, 0.0014eV. Remarkably, RES_H2O displayed smallest energy gap (0.0014eV) among interacting compounds, indicating increased conductivity sensitivity. Furthermore, natural orbital revealed had highest permutation three complexes (376.5 kcal/mol 371.79 378.77 RES_H2O), stronger interaction between donor acceptor orbitals. Finally, molecular docking studies unveiled notable difference binding affinity, with RES exhibiting greater affinity 1UDT at -8.1 compared 1UDU, which demonstrated -6.6 kcal/mol. Thus, has potential reverse erectile dysfunction improve by inhibiting activities phosphodiesterase (1UDT 1UDU), ultimately promoting vasodilatory signals from cGMP smooth muscles penis, enhanced erection. These groundbreaking findings offer promising prospects development new effective drugs combat various conditions.

Язык: Английский

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Observations into the reactivity, docking, DFT, and MD simulations of fludarabine and clofarabine in various solvents

Journal of Molecular Liquids, Год журнала: 2023, Номер 383, С. 122076 - 122076

Опубликована: Май 15, 2023

Язык: Английский

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Solvent potential effects (topological aspects, electron excitation), spectral characterization and biological attributes of NLO active 1-(2,4-dinitrophenyl)-2-((E)-3-phenylallylidene) hydrazine: Multiple anti tuberculosis agent

Journal of Molecular Liquids, Год журнала: 2023, Номер 376, С. 121439 - 121439

Опубликована: Фев. 11, 2023

Язык: Английский

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Therapeutic potential of stilbenes in neuropsychiatric and neurological disorders: A comprehensive review of preclinical and clinical evidence

Phytotherapy Research, Год журнала: 2024, Номер 38(3), С. 1400 - 1461

Опубликована: Янв. 17, 2024

Abstract Neuropsychiatric disorders are anticipated to be a leading health concern in the near future, emphasizing an outstanding need for development of new effective therapeutics treat them. Stilbenes, with resveratrol attracting most attention, example multi‐target compounds promising therapeutic potential broad array neuropsychiatric and neurological conditions. This review is comprehensive summary current state research on stilbenes several such as depression, anxiety, schizophrenia, autism spectrum disorders, epilepsy, traumatic brain injury, neurodegenerative disorders. We describe discuss results both vitro vivo studies. The majority studies concentrate resveratrol, limited findings exploring other pterostilbene, piceatannol, polydatin, tetrahydroxystilbene glucoside, or synthetic derivatives. Overall, although extensive preclinical show benefits various central nervous system clinical evidence their efficacy largely missing.

Язык: Английский

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Antitubercolusic Potential of Amino-(formylphenyl) Diazenyl-Hydroxyl and Nitro-Substituted Naphthalene-Sulfonic Acid Derivatives: Experimental and Theoretical Investigations

Chemistry Africa, Год журнала: 2022, Номер 5(5), С. 1451 - 1467

Опубликована: Авг. 8, 2022

Язык: Английский

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Spectroscopic study, Hirshfeld surface, DFT, in-silico molecular docking and ADMET studies of 2,6-bis(4-chlorophenyl)-3-isopropylpiperidin-4-one (BCIP): A potent antiviral agent

Journal of Molecular Structure, Год журнала: 2023, Номер 1291, С. 135912 - 135912

Опубликована: Май 31, 2023

Язык: Английский

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Quantum chemical and MD investigations on molecular structure, vibrational (FT-IR and FT-Raman), electronic, thermal, topological, molecular docking analysis of 1-carboxy-4-ethoxybenzene

Chemical Physics Impact, Год журнала: 2024, Номер 8, С. 100495 - 100495

Опубликована: Янв. 26, 2024

The current study focuses on the combined experimental and theoretical FT-IR FT-Raman spectra of 1-carboxy-4-ethoxybenzene (1C4EB), to obtain vibrational frequencies optimal geometrical parameters by HF DFT. For 1C4EB, kind intramolecular interactions their stabilization were performed Natural Bond Orbital analysis. Nonlinear optical p properties conclusive evidence for ICT also analyzed. electronic energies absorption in different mediums determined. Furthermore, Mulliken charges distribution, molecular electrostatic potential maps, condensed Fukui function thermodynamic calculated. topological IRI analyzed with Multiwfn program. In docking, target proteins 4ULE 2EEP used investigate sugar phosphatase Prolyl aminopeptidase inhibitor properties. least binding energy -6.7 kcal/mol is observed selected protein 4ULE. dynamics complex between – ligand, free calculated Poisson-Boltzmann surface area method.

Язык: Английский

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