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, Год журнала: 2023, Номер 158, С. 107362 - 107362

Опубликована: Фев. 1, 2023

Язык: 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, 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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Influence of anionic species on the molecular structure, nature of bonding, reactivity, and stability of ionic liquids-based on 1-butyl-3-methylimidazolium

Journal of Molecular Liquids, Год журнала: 2023, Номер 387, С. 122657 - 122657

Опубликована: Июль 24, 2023

Язык: Английский

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Millettia Aboensis Leaves Extract as Eco-Friendly Corrosion Inhibitor for Mild Steel in Acidizing Solution: From Experimental to Molecular Level Prediction

Results in Engineering, Год журнала: 2024, Номер unknown, С. 102950 - 102950

Опубликована: Сен. 1, 2024

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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Modeling of Cu, Ag, and Au-decorated Al12Se12 nanostructured as sensor materials for trapping of chlorpyrifos insecticide

Computational and Theoretical Chemistry, Год журнала: 2023, Номер 1226, С. 114218 - 114218

Опубликована: Июнь 27, 2023

Язык: Английский

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Modeling of transition metals coordination polymers of benzene tricarboxylate and pyridyl oxime-based ligands for application as antibacterial agents

Journal of the Indian Chemical Society, Год журнала: 2023, Номер 100(6), С. 100993 - 100993

Опубликована: Май 12, 2023

Язык: Английский

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Elucidating the antibacterial efficacy of thiadiazol derivative against carbapenem-resistant Klebsiella pneumoniae and Pseudomonas aeruginosa: An in-silico perspective

Chemical Physics Impact, Год журнала: 2024, Номер 8, С. 100466 - 100466

Опубликована: Янв. 14, 2024

The sobering reality is that numerous infectious diseases can no longer be effectively treated with antibiotics, necessitating immediate attention and action. Therefore, this study explores a thiadiazol derivative for the purpose of elucidating its antibacterial efficacy against carbapenem-resistant Klebsiella pneumonia Pseudomonas aeruginosa. Prior to examination, compound (DOP) under was structurally electronically investigated utilizing density functional theory (DFT) at ωB97XD/6–311++G (d, p) level theory. Interestingly, comprehensive investigation encompassed spectral analyses including FT-IR, UV-excitation all studied in different solvents DMSO, water, methanol. Results frontier molecular orbital (FMO) analysis, DOP_gas showcased lowest energy gap 3.943 eV, implying heightened reactivity. Substantially, results from pharmacokinetic studies illuminated facets distribution, metabolism, toxicity. Thus, registering possess incredible drug-like properties suggesting detriments terms treatment. Notwithstanding, resounding docking presented DOP exhibited notable binding affinities formed strong conventional hydrogen bonds specific residues, indicating robust interactions. Particularly, DOP_6V78 DOP_4WEJ displayed highest -11.0 kcal/mol 10.1 aeruginosa, respectively. These findings underscore potential therapeutic Carbapenem-resistant strains, favorable attributes comparison drugs affinity interaction strength.

Язык: Английский

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Multicomponent synthesis, structural and molecular dynamics simulation studies of a novel spirooxindole derivative

Chemical Physics Impact, Год журнала: 2024, Номер 8, С. 100467 - 100467

Опубликована: Янв. 11, 2024

The 4′-(4-chlorobenzoyl)-3,-(2,6-dichlorophenyl)-1′-methylspiro(indole-3,2′-pyrrolidin)-2(1H)-one (SOD1) compound has been synthesized and the single crystals are grown by slow evaporation method using ethanol. Initially, FT-IR NMR (1H 13C NMR) spectroscopic studies were used to confirm structure of compound. Single crystal X-ray diffraction data determine solid state analysis crystals. title SOD1 crystallizes in orthorhombic space group Pbca. packing shows that distinct hydrogen bonding intermolecular interactions construct R22(12), R22(8), R12(8), supramolecular synthons stabilize modes. propensity is quantified Hirshfeld surface analysis, 2-D fingerprint plots enrichment ratio analysis. Further, 3-D topology molecular fragments visualized through energy frameworks, which reveal predominance dispersion over other interaction energies. optimized structure's geometric parameters computed DFT calculations B3LYP/6–311+G(d,p) basis set compared with obtained studies. To explore anticancer activity spiro compound, docking 6FS1 protein was performed binding score -7.7 kcal/mol observed. explored dynamics simulation

Язык: Английский

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Modeling the anti-Methicillin-Resistant Staphylococcus aureus (MRSA) Activity of (E)-6-chloro-N ² -phenyl-N ⁴ -(4-Phenyl-5-(Phenyl Diazinyl)-2λ ³ , 3 λ ² - Thiazol-2-yl)-1, 3, 5-Triazine-2,4- Diamine

Polycyclic aromatic compounds, Год журнала: 2022, Номер 43(9), С. 7942 - 7969

Опубликована: Дек. 28, 2022

AbstractTo combat the rise of multidrug-resistant microorganisms like methicillin-resistant Staphylococcus aureus (MRSA), new antibiotic classes are required. Hence, experimental and theoretical calculation utilizing density functional theory (DFT) approach in-silico molecular docking have been exploited in this study on title molecule: (E)-6-chloro-N2-phenyl-N4-(4-phenyl-5-(phenyl diazinyl)-2λ3, 3 λ2- thiazol-2-yl)-1, 3, 5-triazine-2,4- diamine (CPTD) at B3PW91, ɷB97XD, PBE0/6-311++G(d, p) level to elucidate its drug potential against MRSA. Molecular analysis was performed proposed structure using following proteins PDB: ID 3T07, 4DKI, 6H50, 6U3Y best binding scores with ligand were examined be −9.6 kcal/mol, −7.2 −6.4 −8.6 kcal/mol respectively. However, it's worth noting that 3T07 displayed greater ability revealing essential amino acids as several active sites seen adhering efficiently CPTD. The dynamic simulation corroborated case protein backbone atoms, it found average RMSD values for complexes CPTD + 6H5O, and, 2.719 Å, 4.122 4.021 4.619 Å Thus, can fervently stated substantiates antibacterial or inhibitory than clindamycin, hereafter developed pharmaceutically curb MRSA.Keywords: Methicillin resistant (MRSA)DFTpharmacokineticmolecular AcknowledgementsThe authors acknowledge centre high performance computing (CHPC), University Johannesburg, South Africa providing computational resources research project.Disclosure statementNo conflict interest reported by author(s).Author contributionsHL: Project conceptualization, design, supervision. IB: Writing, results extraction, analysis, manuscript first draft. GEM, TEG FOE: Manuscript revision, review, proofreading, editing, analysis. TOUIA, HP: PN, OS, ECA, EUE, IJE: Resources, editing.Additional informationFundingThis not funded any Governmental Non-governmental agency.

Язык: Английский

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