Elucidation of collagen amino acid interactions with metals (B, Ni) encapsulated graphene/PEDOT material: Insight from DFT calculations and MD simulation

Journal of Molecular Liquids, Год журнала: 2023, Номер 390, С. 122950 - 122950

Опубликована: Авг. 31, 2023

Язык: Английский

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Molecular modeling of the structural, electronic, excited state dynamic, and the photovoltaic properties of the oligomers of n-corannulene (n = 1–4)

Heliyon, Год журнала: 2023, Номер 9(10), С. e20706 - e20706

Опубликована: Окт. 1, 2023

Despite the fact that n-corannulene oligomers (n = 1-4) have a variety of electronic and optical properties, including ability to be tuned potential used as light-harvesting materials, there has not been computational assessment their structural, electronic, properties. Herein, evaluation concerned materials regarding potent use in solar cell technology conducted via DFT/CAM-B3LYP M062X/6-311+G level theory. It was observed calculated 1st frequency n-Corannulene were 144.15, 106.36, 48.96 42.21 respectively. Notably, computed cohesive energy value increased number Corannulene units increases while characteristics revealed chemical activity structures rose. Both calculation techniques demonstrate HOMO decreasing LUMO based on external electric field (EF) effect. The findings demonstrated EF intensity increases, gap (Eg/eV |EHOMO-ELUMO|) these molecular systems decreases which can attributed decrease electron transfer barrier. 4-Corannulene showed highest wave length adsorption for investigated compound at 546.18 nm, with oscillator strength 0.2708 lowest transition 2.2700 eV, arising from S0-S1 (H-L) major percentage contribution 93.34 % comparison compounds. We are hopeful this research will help experimental researchers understand n-Corannulene, specifically 4-corannulene, powerful material applications ranging cell, photovoltaic properties many others.

Язык: Английский

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Modulation of PI3K/AKT signaling and DFT modeling via selected pharmaceutical compounds attenuates carrageenan-induced inflammation and oxidative stress in rats

Naunyn-Schmiedeberg s Archives of Pharmacology, Год журнала: 2025, Номер unknown

Опубликована: Янв. 9, 2025

Язык: Английский

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Metals (B, Ni) encapsulation of graphene/PEDOT hybrid materials for gas sensing applications: A computational study

Talanta Open, Год журнала: 2023, Номер 8, С. 100252 - 100252

Опубликована: Авг. 24, 2023

Recent attention has been directed towards the role of greenhouse gases, including methane (CH4), carbon dioxide (CO2), and ammonia (NH3), in driving climate change global warming by trapping heat within Earth's atmosphere. This ignited an escalating interest among researchers to devise sensor materials capable efficiently detecting monitoring these gases. Herein, a novel interface material composed boron (B) nickel (Ni) encapsulated graphene/PEDOT matrix (B_Ni@GP_PEDOT) was subjected comprehensive simulations employing density functional theory (DFT) at B3LYP-GD3(BJ)/Def2-SVP level theory. The primary objective assess potential B_Ni@GP_PEDOT capturing targeted ruminant outcomes molecular dynamics unveiled favorable interaction between all three with CO2 displaying strongest attractive interaction. Interestingly, also revealed substantial rise system temperature during interaction, indicative significant energy transfer from gases solid structure. Furthermore, insightful evolution band gap observed, signifying increased stability. Specifically, sequence B_Ni@GP_PEDOT_NH3 < B_Ni@GP_PEDOT_CH4 B_Ni@GP_PEDOT_CO2 established, corresponding ascending energies 1.30 1.49 1.72 1.78 eV, respectively. Intriguingly, analysis mechanistic adsorption behavior studied indicated varying degrees for adsorption: B_Ni@GP_PEDOT_NH3, -0.273, -0.191, -0.047 nature adsorbent adsorbates meticulously explored using Quantum Theory Atoms Molecules (QTAIM) Non-Covalent Interaction (NCI) analysis, yielding that perfectly aligned. observed have more stable configuration

Язык: Английский

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Computational study of the interaction of metal ions (Na+, K+, Mg2+, Ca2+, and Al3+) with Quercetin and its antioxidant properties

Journal of the Indian Chemical Society, Год журнала: 2023, Номер 100(8), С. 101059 - 101059

Опубликована: Июль 1, 2023

Язык: Английский

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Unraveling the impact of polar solvation on the molecular geometry, spectroscopy (FT-IR, UV, NMR), reactivity (ELF, NBO, HOMO-LUMO) and antiviral inhibitory potential of Cissampeline by molecular docking approach

Chemical Physics Impact, Год журнала: 2023, Номер 7, С. 100346 - 100346

Опубликована: Окт. 17, 2023

Cissampeline, a highly promising natural substance derived from medicinal plants of the Cissampelos genus, has recently garnered significant interest due to its potent antiviral properties against broad spectrum viral infections. In this comprehensive study, we employed gd3bj-B3LYP/def2svp level theory investigate impact polar solvation on molecular structure, dynamical stability, spectroscopy, nature bonding, and inhibitory potential Cissampeline. Our results demonstrated excellent agreement between theoretically characterized structure experimentally determined one. Interestingly, observed that in absence solvent environment, gas phase exhibited shorter bond angles compared when different solvents were utilized, indicating reduced interactions. Regarding dynamics, found total energy optimized solvents, followed order DMSO > MeOH Water Gas, with corresponding final energies 1736.599 867.932 837.760 413.989 kcal/mol, respectively. Furthermore, NBO analysis revealed strength electron delocalization, perturbation being H2O Gas phase, measured at 626.07 241.40 238.65 72.93 Particularly noteworthy was σ-σ* transition displaying highest kcal/mol. FMO provided insights into levels studied species, values 4.5432 eV for 4.5250 MeOH, 4.5247 H2O, 4.5242 DMSO, interaction Cissampeline amino acid residues, ligand binding affinity 3MX2 -7.7 by CMPL + 3T5N -7.3 3MX5 -6.0 comparison, standard drug RIBAV only displayed successful 3MX2, showing least -5.8 This study showed highlights remarkable as an effective agent sheds light importance considering effects investigations.

Язык: Английский

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First-principles study of adsorption and sensing properties of Re and Tc-doped gallium nitride nanotube (GaNNT) for oil-dissolved gases

Results in Chemistry, Год журнала: 2023, Номер 5, С. 100980 - 100980

Опубликована: Янв. 1, 2023

In this study, the density functional theory (DFT) method at B3LYP-GD3BJ/def2svp level of computation was employed to elucidate adsorption properties oil-dissolved gases; ethyl (C2H2), methane (CH4), and hydrogen (H2) gas molecule on pure, rhenium (Re), technetium (Tc) doped GaNNT. The results frontier molecular orbitals shows that doping Re Tc GaNNT surface increases conductive sensitivity surfaces towards investigated molecules. ([email protected]) enhances stabilization donor acceptor before after considered DOS each these materials is influenced by presence dopants Tc. atoms significantly energy in for complexes. molecules its counterparts were analyzed compared calculating structure obtain most stable structures. We calculated energies found CH4 adsorbed positively all systems, but H2 more effectively with an Eads −0.008 eV. Positive values weak are outcome other adsorptions. Additionally, systems experienced substantial adsorptions following complexation C2H2. equivalent C2H2GaNNT, C2H2[email protected], protected] –32.550 eV, –32.061 −31.685 respectively. GaNNT, hand, believed adsorb C2H2 better than 32.550 a adsorbent high negative Eads, it inappropriate sensing due minimal conductivity change.

Язык: Английский

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Theoretical insights into the structural, spectroscopic, solvent effect, reactivity, NCI, and NLO analyses of 5,7-dichloro-8-hydroxyquinoline-2-carbaldehyde

European Journal of Chemistry, Год журнала: 2025, Номер 16(1), С. 70 - 82

Опубликована: Март 31, 2025

In this study, the characterization of 5,7-dichloro-8-hydroxyquinoline-2-carbaldehyde molecule was carried out by nuclear magnetic resonance (1H and 13C NMR), Fourier transform infrared (FT-IR), ultraviolet-visible (UV-vis) spectroscopy theoretical calculations in density functional theory (DFT) time-dependent (TD-DFT). The integral equation formalism polarizable continuum (IEFPCM) solvation model used for ethanol, dimethylsulfoxide (DMSO), water solvents. conformation analyzed, most stable structure optimized, geometry electronic optimized were examined. chemical stability charge transport inside validated computed HOMO-LUMO band gap energies. Characteristics such as non-linear optic properties (NLO), analysis, molecular electrostatic potential (MEP) aid determining electrophilic/nucleophilic nature. Compound intermolecular interactions investigated topological studies, including noncovalent interaction (NCI), reduced gradient (RDG), electron localization function (ELF), localized orbital locator (LOL). natural bond order (NBO) analysis to examine changes between hyperconjugative energy E(2) densities donor (i) acceptor (j) bonds. energy, NCI NBO revealed that ligand becomes stronger presence a pyridine ring.

Язык: Английский

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Mechanistic Molecular Insights and Quantum Biological Properties of Methyl-Imidazole Derivatives as Potential Anticancer Agents

Asian Journal of Chemistry, Год журнала: 2025, Номер 37(5), С. 1211 - 1223

Опубликована: Апрель 30, 2025

Methyl-imidazole derivatives are attracting considerable scientific attention because of their extensive and significant bioactivities. Hence, this work focuses on the investigation geometry, frontier molecular orbitals (FMOs), HOMO-LUMO energy gap, docking, bioavailability, ADMET pharmacokinetic properties 1-(4-methoxyphenyl)-2,4,5-trimethyl-1H-imidazole (M1), 4-(4,5-dimethyl-1H-imidazol-1-yl)benzenesulfonic acid (M2), N-hydroxy-N-(4-(2,4,6-trimethyl-1H-imidazol-1-yl)phenyl)hydroxylamine (M3) 2,4,5-trimethyl-1H-imidazole (M4) respectively, utilizing DFT at 6-311++g(d,p) basis set with different functionals viz. B3LYP, B3PW91, M062X, PBE0 ωB967XD. A high-level quantum computational study docking were performed to ascertain stability, reactivity drug likeness titled molecules. Especially, compound M2 had least gap (3.92 eV) its can be explained based attached sulphonic substituent compared M1, M3 M4, respectively. Interestingly, studied compounds showed good biological activities against various cancer proteins PDB IDs 3F66, 4XVE, 1XF0 5Y8Y. The molecules present a valuable opportunity for developing drugs improved therapeutic indices.

Язык: Английский

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Antilymphoma activities of benzo bisthiazole derivative by molecular docking, impact of solvation, quantum chemical study, and spectroscopic (FT-IR, UV, NMR) investigation

Chemical Physics Impact, Год журнала: 2023, Номер 7, С. 100290 - 100290

Опубликована: Авг. 31, 2023

Lymphoma, a type of cancer that affects the lymphatic system—an essential element body's immune defense—has captured increased interest from modern researchers. This study, investigate possible antilymphoma characteristics benzo bisthiazole using both experimental and theoretical investigations at DFT/B3LYP-GD3BJ/6–311++G(d, p) level theory. study aims to provide comprehensive understanding electronic spectroscopic behavior benzo[1,2_d:4,5] (BBT), given diverse range applications for thiazole derivatives. We impact solvation on BBT's molecular structure, spectral characteristics, quantum chemical properties, vibrational modes, features, its interaction through docking. Our findings reveal intriguing insights into reactivity, highlighting enhanced reactivity in benzene with an energy gap 4.6406 eV, while demonstrating greater stability water 4.6490 eV. Notably, analysis high-energy transitions reveals prevalent n-π* transitions, some though absent UV spectra due their low oscillator strength, are also identified. The dominant constituting around 74.85 75.57% contribution, characterized across various solvents, emphasizing significance. Impressively, docking underscores potential bioactivity against lymphoma, score -6.3 kcal/mol. Moreover, 6TOF-BBT favorable hydrogen bonding amino acids, histidine (HIS: 116), glycine (GLY:55), along polypeptide chain A receptor. These bonds notably well-structured bond distances 2.75 Å 2.99 Å, respectively, further elucidating unique mechanisms.

Язык: Английский

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