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

ACS Omega, Год журнала: 2023, Номер 8(11), С. 10006 - 10021

Опубликована: Март 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

Язык: Английский

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Synthesis, Characterization, and Evaluation of Tetrazole Derivatives with Pyrrole‐2,5‐Dione Moieties as Urease Inhibitors: Exploring Structure‐Activity Relationships and Computational Insights

ChemistrySelect, Год журнала: 2024, Номер 9(23)

Опубликована: Июнь 18, 2024

Abstract A series of Tetrazole derivatives containing pyrrole‐2,5‐dione groups ( 5 a – e ) were synthesized and comprehensively characterized using HRMS, FT‐IR, 1 H−, 13 C‐NMR spectroscopic techniques. These compounds evaluated for their ability to inhibit urease activity in vitro , demonstrating remarkable inhibitory potential with IC 50 values ranging from 4.325±1 18.28±1 μM, surpassing the standard thiourea (IC =17.386±1 μM). Notably, b =4.325±1 μM), =7.411±1 c =9.313±1 =10.46±1 μM) exhibited notably higher compared thiourea. In our exploration structure‐activity relationship (SAR), we investigated impact differently substituted aryl rings on potential. Our results highlight crucial role substituent positioning ring, independent nature substituents. Additionally, computational studies conducted all compounds, supporting experimental findings. Molecular docking simulations revealed strong correlation between biological evaluation predictions, affirming promising compounds.

Язык: Английский

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Design, synthesis, and computational analysis (molecular docking, DFT, MEP, RDG, ELF) of diazepine and oxazepine sulfonamides: biological evaluation for in vitro and in vivo anti-inflammatory, antimicrobial, and cytotoxicity predictions

Molecular Diversity, Год журнала: 2024, Номер unknown

Опубликована: Окт. 2, 2024

Язык: Английский

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Spectroscopic characterization, polar solvation effects, DFT studies, and the antiviral inhibitory potency of a novel terpolymer based on p-Phenylenediamine – Guanidine – Formaldehyde (PGF) ligand

Journal of Molecular Structure, Год журнала: 2023, Номер 1292, С. 136049 - 136049

Опубликована: Июнь 27, 2023

Язык: Английский

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Antibacterial Potential of Trihydroxycyclohexa-2,4-Diene-1-Carboxylic Acid: Insight from DFT, Molecular Docking, and Molecular Dynamic Simulation

Polycyclic aromatic compounds, Год журнала: 2023, Номер unknown, С. 1 - 24

Опубликована: Май 22, 2023

In this study, (z)-5-((3-(2,3-dihydroxyphenyl) acryloyl) oxy)- 1,3,4-trihydroxycyclohexa-2,4-diene-1-carboxylic acid (chlorogenic acid) was isolated and characterized using UV-Visible, 1H NMR 13C NMR, FT-IR, along with detailed investigation density functional theory (DFT), in-silico molecular docking, dynamics (MD) simulation. Results from DFT calculation indicates that the titled compound is very stable energy gap of 3.7–7.8 for variable functionals, similarly, structural parameters show close agreement X-ray data bond lengths angles. The FT-IR spectrum results revealed stretching vibration O–H (3366 cm−1), C=O (1689 C–H (1636, 1606, 1522, 1442 C–O (1192 1122 cm−1). drug-likeness analyses ADME studies showed ability good oral behavior investigated as it obeys Lipinski, Ghose, Veber Egan rules. Hepatotoxic immunotoxic activities were indicated toxicity/toxicological endpoints studied compound. docking a binding affinity −8.30 9.5 kcal/mol compound, which higher than standard drug. From dynamic simulation results, chlorogenic-2H14 (complex B) variations in RMSD values less 3Å, indicating protein structure underwent minor conformational changes throughout Chlorogenic-protein complexes had average RGyr 3.704 − 4.907Å, compaction during Therefore, can be said has potential to effective an agent cholera management, obtained platform further in-vitro, vivo clinical trials.

Язык: Английский

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Metals (Ga, In) decorated fullerenes as nanosensors for the adsorption of 2,2-dichlorovinyldimethylphosphate agrochemical based pollutant

Scientific Reports, Год журнала: 2023, Номер 13(1)

Опубликована: Июнь 28, 2023

Owing to the fact that use of 2,2-dichlorovinyldimethylphosphate (DDVP) as an agrochemical has become a matter concern due its persistence and potential harm environment human health. Detecting addressing DDVP contamination is crucial protect health mitigate ecological impacts. Hence, this study focuses on harnessing properties fullerene (C60) carbon materials, known for their biological activities high importance, develop efficient sensor DDVP. Additionally, sensor's performance enhanced by doping it with gallium (Ga) indium (In) metals investigate sensing trapping capabilities molecules. The detection carefully examined using first-principles density functional theory (DFT) at Def2svp/B3LYP-GD3(BJ) level theory, specifically analyzing adsorption chlorine (Cl) oxygen (O) sites. energies Cl site were determined - 57.894 kJ/mol, 78.107 99.901 kJ/mol Cl_DDVP@C60, Cl_DDVP@Ga@C60, Cl_DDVP@In@C60 interactions, respectively. At O site, found be 54.400 114.060 114.056 O_DDVP@C60, O_DDVP@Ga@C60, O_DDVP@In@C60, energy analysis highlights chemisorption strength between surfaces molecule sites adsorption, indicating exhibits higher energy, which more favorable according thermodynamics analysis. Thermodynamic parameters (∆H ∆G) obtained from suggest considerable stability indicate spontaneous reaction in order O_DDVP@Ga@C60 > O_DDVP@In@C60 O_DDVP@C60. These findings demonstrate metal-decorated adsorbed biomolecule offer sensitivity detecting organophosphate

Язык: Английский

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Molecular modeling, DFT studies and biological evaluation of methyl 2,8-dichloro-1,2-dihydroquinoline-3-carboxylate

Chemical Physics Impact, Год журнала: 2022, Номер 6, С. 100146 - 100146

Опубликована: Дек. 20, 2022

The need for Novel antimicrobial drugs aim at combating the essential elements of bacterial metabolism including cell walls, DNA gyrase, DNA-directed RNA polymerase, protein synthesis, and enzymes is very imperative considering vast resistant microbes bacteria to modern drugs. This study looks evaluation biological activity density functional theory (DFT) calculations methyl 2,8-dichloro-1,2-dihydroquinoline-3-carboxylate (CMDP 2) in order ascertain its usefulness antibacterial therapy. frontier molecular orbitals (FMO), Density state (DOS), natural bond orbital (NBO) were investigated using DFT 6-311++G(d,p) basis set with different functionals (ωB97XD, TPSSTPSS PBEPBE) elucidation structural properties title molecule. Notably, experimental theoretical reported wavelength absorption respective group are good agreement. CMDP 2 shows highest interaction ωB97XD functional. compounds' lowest binding energies ranged from -6 -7 Kcal/mol, CMPD (-7 Kcal/mol) producing best pose amino acid residues 2NCJ, 5BS3 6RKU which a satisfactory property compared 2-chloroquinoline-3-carbaldehyde (CMPD 1). was also found be both non-substrate non-inhibitor CYP3A4 CYP2D6 analysis, suggesting that compound could metabolized liver. serve as starting material development further therapeutically effective

Язык: Английский

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Molecular simulation of Cu, Ag, and Au-decorated Molybdenum doped graphene nanoflakes as biosensor for carmustine, an anticancer drug

Materials Science in Semiconductor Processing, Год журнала: 2023, Номер 165, С. 107669 - 107669

Опубликована: Июнь 13, 2023

Язык: Английский

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Effect of solvation on the molecular structure, vibrational assignment, nature of bonding, and the antiviral drug-like potential of troxerutin against HBV proteins

Journal of the Indian Chemical Society, Год журнала: 2023, Номер 100(6), С. 100994 - 100994

Опубликована: Май 12, 2023

Язык: Английский

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Synthesis, characterization, and molecular modeling of phenylenediamine-phenylhydrazine-formaldehyde terpolymer (PPHF) as potent anti-inflammatory agent

Heliyon, Год журнала: 2023, Номер 9(7), С. e18067 - e18067

Опубликована: Июль 1, 2023

Inflammation, a characteristic physiological response to infections and tissue damage, commences with processes involving repair pathogen elimination, contributing the restoration of homeostasis at affected sites. Hence, this study presents comprehensive analysis addressing diverse aspects associated phenomenon. The investigation encompasses synthesis, spectral characterizations (FT-IR, 1H NMR, 13C NMR), molecular modeling p-phenylenediamine-phenylhydrazine-formaldehyde terpolymer (PPHF), potent agent in promoting inflammation. To explore reactivity, bonding nature, spectroscopy, as well perform docking for in-silico biological evaluation, density functional theory (DFT) utilizing def2svp/B3LYP-D3BJ method was employed. results reveal significant activity tested compound relation anti-inflammatory proteins, specifically 6JD8, 5TKB, 4CYF. Notably, upon interaction between PPHF binding affinity -4.5 kcal/mol observed. Likewise, 5TKB demonstrated an -7.8 kcal/mol. Furthermore, -8.1 observed Importantly, these values closely correspond those obtained from proteins standard drug ibuprofen (IBF), which exhibited affinities -5.9 kcal/mol, -7.0 -6.1 respectively. Thus, provide compelling evidence affirming tremendous potential (PPHF) highly promising agent, owing presence nitrogen-a heteroatom within compound.

Язык: Английский

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