A novel coumarin-triazole-thiophene hybrid: synthesis, characterization, ADMET prediction, molecular docking and molecular dynamics studies with a series of SARS-CoV-2 proteins

Journal of Chemical Sciences, Journal Year: 2023, Volume and Issue: 135(1)

Published: Jan. 18, 2023

Language: Английский

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Synthesis of polyaniline, polypyrrole, and poly(aniline-co-pyrrole) in deep eutectic solvent: a comparative experimental and computational investigation of their structural, spectral, thermal, and morphological characteristics

Chemistry of Heterocyclic Compounds, Journal Year: 2025, Volume and Issue: unknown

Published: Jan. 7, 2025

Language: Английский

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Potential Corrosion Inhibition Properties of Flavone Derivatives on the Cu(111) Surface: A Combined DFT and Monte Carlo Simulation Study

Journal of Fluorescence, Journal Year: 2025, Volume and Issue: unknown

Published: Jan. 8, 2025

Language: Английский

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A novel cyclobutane-derived thiazole–thiourea hybrid with a potency against COVID-19 and tick-borne encephalitis: synthesis, characterization, and computational analysis

Journal of Sulfur Chemistry, Journal Year: 2023, Volume and Issue: 45(1), P. 120 - 137

Published: Sept. 22, 2023

AbstractIn the present contribution, a novel cyclobutane-derived thiazole–thiourea hybrid 1-(4-(3-methyl-3-phenylcyclobutyl)thiazol-2-yl)−3-(p-tolyl)thiourea (1), which was readily fabricated from addition of p-isothiocyanatotoluene to 4-(3-methyl-3-phenylcyclobutyl)thiazol-2-amine, is reported. The formation 1 firmly confirmed by means elemental analysis, and IR 1H NMR spectroscopy. Theoretical DFT-based computations were additionally applied reveal structure electronic features title compound. chemical activity estimated reactivity descriptors MEP surface. ADMET properties reported compound predicted in silico using online services. Potential inhibition series SARS-CoV-2 tick-borne encephalitis proteins studied molecular docking, which, turn, allowed ligand efficiency scores for resulting protein–1 complexes. It established that exhibits best against Nonstructural protein 14 (N7-MTase) virus (TBEV) glycoprotein amongst TBE proteins, respectively.KEYWORDS: Cyclobutanethiazolethioureasynthesiscomputational studymolecular docking Disclosure statementNo potential conflict interest author(s).

Language: Английский

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Quantum Chemical Study of Some Basic Organic Compounds as the Corrosion Inhibitors

Journal of Physical Chemistry and Functional Materials, Journal Year: 2023, Volume and Issue: 6(1), P. 34 - 42

Published: June 21, 2023

The corrosion inhibitor activities of 10 molecules (Benzene (C1), Phenol (C2), Toluene (C3), Benzoic acid (C4), Acetophenone (C5), Chlorobenzene (C6), Bromobenzene (C7), Benzaldehyde (C8), Naphthalene (C9), and Anthracene (C10) were investigated using quantum mechanical methods. energy the highest occupied molecular orbital (EHOMO), lowest (ELUMO), bandgap (E = ELUMO - EHOMO), dipole moment (μ) all estimated in this study. parameters mentioned can provide information about efficiency organic compounds. In addition, density functional theory (DFT) was used to determine geometry as well electronic properties Physical such chemical hardness (ɳ), softness (σ), electronegativity (χ) determined B3LYP/6-31G (d, p). As chemistry like fraction electrons transported (ΔN) between iron surface titled compounds have been calculated. This research also aimed find which variables a significant linear relationship with inhibitory performance. According results, behavior organic-based inhibitors is related effectiveness good measured during process. result, be predicted without need for an experiment.

Language: Английский

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Combined DFT and Monte Carlo simulation studies of potential corrosion inhibition properties of coumarin derivatives

Journal of Molecular Modeling, Journal Year: 2024, Volume and Issue: 30(8)

Published: July 29, 2024

Language: Английский

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The inhibitor activity of some azo compound derivatives using density functional theory and molecular dynamics simulations

Computational and Theoretical Chemistry, Journal Year: 2024, Volume and Issue: 1237, P. 114645 - 114645

Published: May 17, 2024

Language: Английский

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Investigation of corrosion inhibition and adsorption properties of quinoxaline derivatives on metal surfaces through DFT and Monte Carlo simulations

Corrosion Reviews, Journal Year: 2024, Volume and Issue: 42(6), P. 775 - 793

Published: July 19, 2024

Abstract This work presents a multiscale theoretical investigation into the potential of quinoxaline derivatives (Q1–Q6) as corrosion inhibitors for various metals (Fe(110), Cu(111), and Al(110)). Employing combined approach combining density functional theory (DFT) Monte Carlo simulations, we explore relationship between molecular structure, electronic properties, adsorption behavior. Density dynamics simulations (MDS) were used to investigate characteristics diverse compounds. The study included key parameters including highest occupied orbital energy ( E HOMO ), lowest unoccupied LUMO gap g ) , dipole moment, global hardness, softness σ ionization I electron affinity A electronegativity χ back-donation b−d electrophilicity ω transfer, nucleophilicity ε total (sum zero-point energies). These alongside energies (following trend Q6 > Q2 Q3 Q4 Q5 Q1), are identify promising inhibitor candidates establish structure–property relationships governing their effectiveness. results suggest that efficiency increases with decreasing frontier orbitals. Notably, protonated state exhibits high reactivity, low stability, strong adsorption, making it candidate further exploration. comprehensive offers crucial insights conceptual development new powerful inhibitors.

Language: Английский

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Quantum chemical analysis of amino acids as anti-corrosion agents

Corrosion Reviews, Journal Year: 2023, Volume and Issue: 41(6), P. 703 - 717

Published: Sept. 8, 2023

Abstract Anti-corrosion properties of L-lysine (Lys), S-methyl (S-Met), L-cysteine (Cys), L-glycine (Gly), valinin (Val), and L-glutamine (Glu), all which are amino acids, were evaluated on the surfaces iron, copper, aluminum in both protonated non-protonated states gas aqueous phases at their optimal symmetry. Analysis was performed based density functional theory (DFT) calculation 6-311++G(d,p) B3LYP level. Monte Carlo simulation generated top side views most energetically stable configuration for adsorption selected acids Al (110), Fe Cu (110). This suggests that able to accurately predict metal surfaces. Glu found be strongest inhibitor amongst six molecules tested, as it had lowest energy difference highest reactivity, according decreasing sequence ∆E values. Electronegativity compounds investigated from is Lys, S-Met, Cyst, Gly, Val, Glu. order also reflected polarizability compounds, with Lys having lowest, suggesting may have inhibitory efficacy.

Language: Английский

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Insight into Corrosion Inhibition Efficiency of Imidazole-Based Molecules: A Quantum Chemical Study

Doklady Physical Chemistry, Journal Year: 2023, Volume and Issue: 511(2), P. 125 - 133

Published: Aug. 1, 2023

Language: Английский

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