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

Journal of Molecular Structure, Journal Year: 2022, Volume and Issue: 1272, P. 134223 - 134223

Published: Sept. 28, 2022

Language: 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, Journal Year: 2022, Volume and Issue: 236(11-12), P. 1515 - 1546

Published: Nov. 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.

Language: 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, Journal Year: 2022, Volume and Issue: 43(7), P. 5958 - 5975

Published: Aug. 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.

Language: 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, Journal Year: 2022, Volume and Issue: 10(7), P. 1391 - 1391

Published: July 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.

Language: Английский

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Design and tailoring the structural and spectroscopic characteristics of Sb2S3 nanostructures doped PMMA for flexible nanoelectronics and optical fields

Optical and Quantum Electronics, Journal Year: 2023, Volume and Issue: 55(3)

Published: Feb. 1, 2023

Language: Английский

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Integrated Spectroscopic, Bio-active Prediction and Analytics of Isoquinoline Derivative for Breast Cancer Mitigation

Chemistry Africa, Journal Year: 2022, Volume and Issue: 5(6), P. 1979 - 1995

Published: Oct. 5, 2022

Language: Английский

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Density functional theory (DFT) computation of pristine and metal-doped MC59 (M = Au, Hf, Hg, Ir) fullerenes as nitrosourea drug delivery systems

Materials Science in Semiconductor Processing, Journal Year: 2023, Volume and Issue: 158, P. 107362 - 107362

Published: Feb. 1, 2023

Language: Английский

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Transition Metal-Decorated B₁₂N₁₂–X (X = Au, Cu, Ni, Os, Pt, and Zn) Nanoclusters as Biosensors for Carboplatin

ACS Omega, Journal Year: 2023, Volume and Issue: 8(11), P. 10006 - 10021

Published: March 7, 2023

Theoretical studies on the adsorption, sensibility, and reactivity of a boron nitride nanocage decorated with Au, Cu, Ni, Os, Pt, Zn metals as biosensor material were carried out for adsorption carboplatin by applying density functional theory computation at B3LYP-GD3BJ/def2svp level theory. All optimized structures, well calculations regards studied objective including electronic properties, geometry optimization parameters, energy studies, natural bond orbital analysis, topology sensor mechanistic thermodynamic properties (ΔG ΔH), investigated herein. As result, noticeable change in gap surfaces when interacting accounted surfaces' reactivity, stability, conductivity, work function, overall ability, implying that are good materials sensing carboplatin. Furthermore, negative energies obtained suggest surface has superior ability to sense chemisorption was seen. Substantially, geometric short length after thermodynamically spontaneous reactions, acceptable mechanism results demonstrate have strong characteristics

Language: 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, Journal Year: 2023, Volume and Issue: 7, P. 100296 - 100296

Published: Aug. 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.

Language: Английский

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Kinetic and thermodynamic evaluation of azithromycin as a green corrosion inhibitor during acid cleaning process of mild steel using an experimental and theoretical approach

Results in Chemistry, Journal Year: 2023, Volume and Issue: 5, P. 100909 - 100909

Published: Jan. 1, 2023

Data from experiments and molecular computation were used to evaluate azithromycin as a safe innocuous corrosion retardant for mild steel in acidic environments. Hydrogen evolution conducted between 303 333 K with without hydrochloric acid solution. SEM photos the results of hydrogen demonstrate that suppresses an environment. The inhibition efficiency (IE%) increases rise concentration drop temperature. maximum IE% (81.36%) was obtained at 800 mg/L K. reaction rates could be described first-order rate law. range thermodynamic parameters entropy (−181.2 −91.9 J/mol), enthalpy (18.6 50.1 kJ/mol), activation energy (21.2 52.7 kJ/mol) indicate is spontaneous endothermic. experiment agreed Langmuir model adsorption, physisorption postulated adsorption on based ΔG values (−12.0 −2.8 which below −20 kJ/mol. According computational details, oxygen hetero atoms relatively very large Mulliken charges are most susceptible active locations Azithromycin metal surface.

Language: Английский

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