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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Single crystal investigations, spectral analysis, DFT studies, antioxidants, and molecular docking investigations of novel hexaisothiocyanato chromate complex

Journal of Molecular Structure, Год журнала: 2022, Номер 1272, С. 134223 - 134223

Опубликована: Сен. 28, 2022

Язык: Английский

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Synthesis, vibrational analysis, molecular property investigation, and molecular docking of new benzenesulphonamide-based carboxamide derivatives against Plasmodium falciparum

Journal of Molecular Structure, Год журнала: 2022, Номер 1269, С. 133796 - 133796

Опубликована: Июль 27, 2022

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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Adsorption properties of metal functionalized fullerene (C₅₉Au, C₅₉Hf, C₅₉Ag, and C₅₉Ir) nanoclusters for application as a biosensor for hydroxyurea (HXU): insight from theoretical computation

Zeitschrift für Physikalische Chemie, Год журнала: 2022, Номер 236(11-12), С. 1515 - 1546

Опубликована: Ноя. 3, 2022

Abstract This theoretical study was conducted to evaluate the efficiency of fullerene C 60 and its metal functionalized nano clusters (C 59 Au, Hf, Ag Ir) as a sensor for hydroxyurea (HXU). The various conclusions concerning adsorption sensing properties studied surfaces were achieved using density functional theory (DFT) at M062X-D3/gen/LanL2DZ/def2svp level theory. Among this interaction, analysis HOMO–LUMO energy differences ( E g ) showed that HXU@C Hg H2 reflects least gap 3.042 eV, indicating greater reactivity, sensitivity conductivity. Also, phenomenon in current is best described chemisorptions owing negative enthalpies observed. Thus, Ad follows an increasing pattern of: C1 (−0.218 eV) < Ir I1) (−1.361 Au A1) (−1.986 Hf H1) (−2.640 H2) (−3.347 eV). Least , highest non-covalent nature interaction attributed surface are sufficient show that, among all surfaces, emerged most suitable adsorbent HXU. Hence, it can be used modeling future material hydroxyurea.

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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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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Computational study on nickel doped encapsulated Mg, K, Ca on pristine C24 nanocage for gas sensing applications

Materials Science in Semiconductor Processing, Год журнала: 2023, Номер 157, С. 107334 - 107334

Опубликована: Янв. 18, 2023

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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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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