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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Antimalarial potential of naphthalene-sulfonic acid derivatives: Molecular electronic properties, vibrational assignments, and in-silico molecular docking studies

Journal of Molecular Structure, Год журнала: 2022, Номер 1264, С. 133298 - 133298

Опубликована: Май 14, 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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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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Theoretical investigation and antineoplastic potential of Zn (II) and Pd (II) complexes of 6-methylpyridine-2-carbaldehyde-N (4)-ethylthiosemicarbazone

Chemical Physics Impact, Год журнала: 2022, Номер 5, С. 100094 - 100094

Опубликована: Июль 2, 2022

Density Functional Theoretical (DFT) and molecular docking studies have been used to elucidate the antineoplastic potential of ligand 6-Methylpyridine-2-carbaldehyde-N (4)-ethylthiosemicarbazone (MET) its platinum(II) zinc(II) complexes. The frontier orbital global quantum reactivity parameters were study stability modeled energy gap showed that complexes their in order Pd[MET] < [MET] Zn[MET] suggesting a higher Pd complex compared Zn(II) congener. NBO indicated Pd(MET)Cl highest E(2) energies exhibiting interaction arising from strong coordination thiolato sulfur chloride atoms around Pd2+ as seen σ*S21 -Pd13→ σ*Pd31 – Cl32 transition. QTAIM revealed density electrons follows [Pd(MET)Cl] >[Zn(MET)Cl] > [MET], while computational drug design protocols carried out provided binding affinity Zn(MET)Cl MET which again presents having greater activity. Our DFT findings are excellent agreement with previous experimental reports thereby affirming these possible candidates for chemotherapeutic treatment against human colon tumor cell lines (HCT 116) .

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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Adsorption and gas-sensing investigation of oil dissolved gases onto nitrogen and sulfur doped graphene quantum dots

Chemical Physics Impact, Год журнала: 2023, Номер 7, С. 100265 - 100265

Опубликована: Июль 11, 2023

Burning hydrocarbons as fuel, which produces carbon dioxide and water, is a major contributor to anthropogenic global warming. Hydrocarbons are introduced into the environment through their extensive use fuels chemicals well leaks or accidental spills during exploration, production, refining, transport of fossil fuels. Herein, theoretical calculations based on density functional theory (DFT) was applied investigate adsorption behavior C2H4, CH4 H2 graphene quantum dot surfaces doped with Nitrogen (N) sulfur (S) (GQD_N, GQD_S). Theoretical in this study were obtained dispersion correction consideration so predict intermolecular interactions alongside B3LYP-D3(BJ)/6-311+G (d, p). The sites that N S atom found be more stable suitable for gas adsorption. energy computed establish surface abilities adsorptions under investigation. Gas showed similar high negative values. We may deduce from energies GQD_N GQD_S have strong considered thermodynamically favored. ellipticity parameter calculated using atoms molecules (QTAIM), stabilization natural bond orbitals (NBO), confirmed stability upon adsorptions. QTAIM also remarkable interactions. This result agrees non-covalent interactions, predicted weak between molecules. good adsorbents can adsorb CH4, gases, respectively.

Язык: Английский

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Spectroscopic (UV–vis, FT-IR, FT-Raman, and NMR) analysis, structural benchmarking, molecular properties, and the in-silico cerebral anti-ischemic activity of 2-amino-6-ethoxybenzothiazole

Journal of Molecular Structure, Год журнала: 2022, Номер 1265, С. 133318 - 133318

Опубликована: Май 19, 2022

Язык: Английский

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(E)-2-((3-Nitrophenyl)Diazenyl)-3-Oxo-3-Phenylpropanal: Experimental, DFT Studies, and Molecular Docking Investigations

Chemistry Africa, Год журнала: 2022, Номер 5(6), С. 2131 - 2147

Опубликована: Сен. 9, 2022

Язык: Английский

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