Theoretical investigation on corrosion inhibition efficiency of some amino acid compounds

Computational and Theoretical Chemistry, Journal Year: 2023, Volume and Issue: 1225, P. 114177 - 114177

Published: May 27, 2023

Language: Английский

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Recent Trends in the Synthesis and Bioactivity of Coumarin, Coumarin–Chalcone, and Coumarin–Triazole Molecular Hybrids

Molecules, Journal Year: 2024, Volume and Issue: 29(5), P. 1026 - 1026

Published: Feb. 27, 2024

Molecular hybridization represents a new approach in drug discovery which specific chromophores are strategically combined to create novel drugs with enhanced therapeutic effects. This innovative strategy leverages the strengths of individual address complex biological challenges, synergize beneficial properties, optimize pharmacokinetics, and overcome limitations associated single-agent therapies. Coumarins documented possess several bioactivities have therefore been targeted for combination other active moieties molecular hybrids. review summarizes recent (2013–2023) trends synthesis coumarins, as well coumarin–chalcone coumarin–triazole To cover wide aspects this area, we included differently substituted chalcones, 1,2,3– 1,2,4–triazoles considered point fusion/attachment coumarin show diversity these The reported syntheses mainly relied on well-established chemistry without need strict reaction conditions usually produced high yields. Additionally, discussed compounds, including antioxidative, antimicrobial, anticancer, antidiabetic, anti-cholinesterase activities commented their IC50 where possible. Promising bioactivity results obtained so far. It is noted that mechanistic studies infrequently found published work, was also mentioned give reader better understanding. aims provide valuable information enable further developments field.

Language: Английский

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Quantum chemical calculation for synthesis some thiazolidin-4-one derivatives

Journal of Molecular Structure, Journal Year: 2024, Volume and Issue: 1308, P. 138055 - 138055

Published: March 20, 2024

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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Benzimidazole-Triazole Hybrids as Antimicrobial and Antiviral Agents: A Systematic Review

Antibiotics, Journal Year: 2023, Volume and Issue: 12(7), P. 1220 - 1220

Published: July 22, 2023

Bacterial infections have attracted the attention of researchers in recent decades, especially due to special problems they faced, such as their increasing diversity and resistance antibiotic treatment. The emergence development SARS-CoV-2 infection stimulated even more research find new structures with antimicrobial antiviral properties. Among heterocyclic compounds remarkable therapeutic properties, benzimidazoles, triazoles stand out, possessing antimicrobial, antiviral, antitumor, anti-Alzheimer, anti-inflammatory, analgesic, antidiabetic, or anti-ulcer activities. In addition, literature last decade reports benzimidazole-triazole hybrids improved biological properties compared simple mono-heterocyclic compounds. This review aims provide an update on synthesis methods these hybrids, along activities, well structure-activity relationship reported literature. It was found that presence certain groups grafted onto benzimidazole and/or triazole nuclei (-F, -Cl, -Br, -CF3, -NO2, -CN, -CHO, -OH, OCH3, COOCH3), some heterocycles (pyridine, pyrimidine, thiazole, indole, isoxazole, thiadiazole, coumarin) increases activity hybrids. Also, oxygen sulfur atom bridge connecting rings generally mentions only benzimidazole-1,2,3-triazole Both for additional ring activity, which is agreement three-dimensional binding mode summarizes advances derivatives potential agents covering articles published from 2000 2023.

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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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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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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