Structural benchmarking, density functional theory simulation, spectroscopic investigation and molecular docking of N-(1H-pyrrol-2-yl) methylene)-4-methylaniline as castration-resistant prostate cancer chemotherapeutic agent

Chemical Physics Impact, Год журнала: 2022, Номер 5, С. 100091 - 100091

Опубликована: Июнь 28, 2022

Prostate cancer that is resistant to castration has been a prominent health challenge in the lives of men, particularly older men. This study looks at spectroscopic properties, density functional theory (DFT) calculations, and molecular docking chemical N-(1H-pyrrol-2-yl) methylene)-4-methylaniline(PMMA) order see if it can be used as chemotherapeutic medication for treatment castration-resistant prostate cancer(CRPC). The frontier orbitals (FMO), Fukui reactivity functions, non-linear optics (NLO), natural bond (NBO) were investigated further using DFT 6–311++G (d, p) with five different (B3LYP, B3PW91, ɷB97XD, PBEPBE, M06–2X) investigation studied structural properties. experimental theoretical vibration analysis synthesized molecule employing investigations solvents B3PW91/6–311++G found good agreement. results three proteins (4XVE, 1XF0, 5Y8Y) PMMA showed binding affinities when compared standard drug (Darolutamide) (DLA). indicated have an excellent potential CRPC.

Язык: Английский

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Modeling of Ca12O12, Mg12O12, and Al12N12 nanostructured materials as sensors for phosgene (Cl2CO)

Materials Today Communications, Год журнала: 2022, Номер 32, С. 103946 - 103946

Опубликована: Июль 6, 2022

Язык: Английский

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Antimicrobial activities of 1-phenyl-3-methyl-4-trichloroacetyl-pyrazolone: Experimental, DFT studies, and molecular docking investigation

Journal of the Indian Chemical Society, Год журнала: 2022, Номер 99(7), С. 100524 - 100524

Опубликована: Май 15, 2022

Язык: Английский

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2D boron nitride material as a sensor for H2SiCl2

Computational and Theoretical Chemistry, Год журнала: 2022, Номер 1213, С. 113742 - 113742

Опубликована: Май 23, 2022

Язык: Английский

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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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Hydrogen storage capacity of C12X12 (X = N, P, and Si)

Chemical Physics Impact, Год журнала: 2022, Номер 5, С. 100107 - 100107

Опубликована: Сен. 9, 2022

Язык: Английский

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Experimental and computational modeling of the biological activity of benzaldehyde sulphur trioxide as a potential drug for the treatment of Alzheimer disease

Journal of the Indian Chemical Society, Год журнала: 2022, Номер 99(7), С. 100532 - 100532

Опубликована: Май 26, 2022

Язык: Английский

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Molecular Modeling of the Spectroscopic, Structural, and Bioactive Potential of Tetrahydropalmatine: Insight from Experimental and Theoretical Approach

Polycyclic aromatic compounds, Год журнала: 2022, Номер 43(7), С. 5958 - 5975

Опубликована: Авг. 24, 2022

Tetrahydropalmatine have been experimentally reported to promising biological applications, although detailed theoretical investigation on its structural activities regarding potency as a potential anti-inflammatory drug candidate has not reported. In that regard, this present work focuses the experimental and of tetrahydropalmatine. The studied structure was isolated followed by calculations within framework density functional theory (DFT) employing 6-311++G(d,p) basis set. Theoretical characterization observed agree different groups were analyzed. Molecular electronic properties compound investigated using five functionals: B3LYP, PBE0, TPSSTPSS, M06-2X, wB97XD for comparative purposes which be more reactive at PBE0 stable geometry levels theory. most intense interaction from perturbation energy analysis δ→δ* PBEO with stabilization 108120.75 kcal/mol. activity molecular docking simulations results revealed proteins PDB IDs: 4Z69, 5V0V, 6U4X, 6U5A possess best pose binding affinities −7.6, −6.8, −6.6 −6.4 kcal/mol respectively.

Язык: Английский

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Trapping of CO, CO2, H2S, NH3, NO, NO2, and SO2 by polyoxometalate compound

Computational and Theoretical Chemistry, Год журнала: 2022, Номер 1215, С. 113826 - 113826

Опубликована: Июль 20, 2022

Язык: 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, Год журнала: 2022, Номер 12(47), С. 30365 - 30380

Опубликована: Янв. 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.

Язык: Английский

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