Solvent effect on the self-association of the 1,2,4-triazole: A DFT study

Khodiev, M. Kh.; Holikulov, Utkirjon; Jumabaev, А.; Issaoui, Noureddine; Lvovich, Lavrik Nikolay; Aldossary, Omar M.; Bousiakoug, Leda G.

doi:10.1016/j.molliq.2023.121960

Cited by 18 publications

(2 citation statements)

References 33 publications

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“…To optimize the geometry of the AZ ligand and its complexes, the cc-pVQZ, , the basis set as a full-electron basis set for all elements composing the investigated compounds in conjunction with the hybrid correlation functional (B3LYP), − was used in ethanol as the solvent. The solvent (ethanol) effect was solved using the polarizable constant model (IEFPCM). , The DFT calculations were done using Gaussian 09 W, and the optimized structures, highest occupied molecular orbitals (HOMO)–lowest unoccupied molecular orbitals (LUMO) orbitals, and molecular electrostatic potential (MEP) map were visualized using GaussView 5 . Also, natural bond orbital (NBO) analysis of the current compounds was performed using the NBO 3.1 programme as applied in the Gaussian 09 program.…”

Section: Methodsmentioning

confidence: 99%

“…The solvent (ethanol) effect was solved using the polarizable constant model (IEFPCM). 25 , 26 The DFT calculations 27 were done using Gaussian 09 W, 28 and the optimized structures, highest occupied molecular orbitals (HOMO)–lowest unoccupied molecular orbitals (LUMO) orbitals, and molecular electrostatic potential (MEP) map were visualized using GaussView 5. 29 Also, natural bond orbital (NBO) analysis of the current compounds was performed using the NBO 3.1 programme 30 as applied in the Gaussian 09 program.…”

Section: Methodsmentioning

confidence: 99%

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Synthesis, Characterization, Antimicrobial, Density Functional Theory, and Molecular Docking Studies of Novel Mn(II), Fe(III), and Cr(III) Complexes Incorporating 4-(2-Hydroxyphenyl azo)-1-naphthol (Az)

et al. 2023

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This work synthesized three new CrAz2, MnAz2, and FeAz2 complexes and investigated them using IR, mass, UV spectroscopy, elemental analysis, conductivity and magnetic tests, and thermogravimetric analysis. The azo-ligand, 4-(2-hydroxyphenylAzo)-1-naphthol (Az), couples with metal ions via its nitrogen (in −NN– bonds) and oxygen (in hydroxyl group) atoms, according to the IR spectra of these complexes. Through thermal examination (TG/TGA), the number and location of water in the complexes were also determined. Density functional theory (DFT) theory is applied to ameliorate the structures of the ligand (Az) and metal complexes and analyze the quantum chemical characteristics of these complexes. The antifungal and antibacterial activity of the ligand and its complexes opposed to several hazardous bacteria and fungi was investigated in vitro. Metal complexes were discovered to have a higher inhibitory impact on some organisms than the free ligand. The MnAz2 complex exhibited the best activity among the studied materials, whereas the CrAz2 complex had the lowest. The compounds’ binding affinity to the E. coli (PDB ID: 1hnj) structure was predicted using molecular docking. Binding energies were calculated by analyzing protein-substrate interactions. These encouraging findings imply that these chemicals may have physiological effects and may be valuable for a variety of medical uses in the future.

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Section: Methodsmentioning

confidence: 99%

Section: Methodsmentioning

confidence: 99%

Synthesis, Characterization, Antimicrobial, Density Functional Theory, and Molecular Docking Studies of Novel Mn(II), Fe(III), and Cr(III) Complexes Incorporating 4-(2-Hydroxyphenyl azo)-1-naphthol (Az)

et al. 2023

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Two New Mononuclear Mn(II) and Cu(II) Mixed‐Ligand Complexes Incorporating 2,6‐Di(1H‐pyrazol‐1‐yl)pyridine and 2‐Hydroxy Naphthaldehyde‐Derived Schiff Base: Structural, Theoretical, and Phenoxazinone Synthase Mimicking Activity

Abdou

2024

Applied Organom Chemis

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The current investigation involved the synthesis and detailed characterization of novel mixed‐ligand complexes of Mn(II) (MnDPPNPH) and Cu(II) (CuDPPNPH). These complexes incorporate 2,6‐di(1H‐pyrazol‐1‐yl)pyridine (DPP) and a Schiff base derived from 2‐hydroxy naphthaldehyde (NPH). The synthesized complexes revealed a stoichiometric ratio of 1:1:1 (metal:DPP:NPH), indicative of an octahedral coordination geometry around the Mn(II) and Cu(II) centers, as represented by the chemical formula [M (DPP)(NPH)(Cl)]. To elucidate their structural and electronic properties, theoretical calculations were performed. These calculations facilitated the optimization of the geometrical structures and provided insights into the molecular orbital characteristics of the complexes. The MnDPPNPH and CuDPPNPH complexes demonstrated potential phenoxazinone synthase mimicking activity by catalyzing aerial coupling of o‐aminophenol (OAPh) to form phenoxazine‐2‐one (phenox). The mimicking activity of these complexes was quantitatively assessed using Michaelis–Menten enzymatic kinetics. Various enzyme kinetics plots were employed to determine several kinetic parameters, including the specificity constant and turnover number (kcat), which are crucial for understanding the efficiency of the catalytic cycles. Remarkably, the synthesized MnDPPNPH and CuDPPNPH complexes exhibited significantly higher turnover numbers (kcat) compared to previously reported complexes. This finding suggests that these new complexes possess superior catalytic activity, highlighting their potential as effective catalysts for reactions mimicking the function of phenoxazinone synthase.

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Molecular Docking and DFT Calculations of Anthracene: Insights from Quantum Chemical Methods

Vijayakumar,

Viji,

Vanasundari

et al. 2023

Cryst. Res. Technol.

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The molecular structure and spectroscopic data of (2E)‐1‐(Anthracen‐9‐yl)‐3‐(4‐nitrophenyl)prop‐2‐en‐1‐one are obtained from DFT (B3LYP) with 6‐31G(d,p) and 6‐31G+(d,p) basis set calculations. The geometry of the molecule is fully optimized, vibrational spectra are calculated and fundamental vibrations are assigned on the basis of potential energy distribution (PED) of the vibrational modes. Molecular parameters such as bond length and bond angle are calculated with the same level of theory. The intramolecular charge transfer is calculated by means of natural bond orbital analysis (NBO). Besides, the molecular electrostatic potential (MEP), HOMO ‐ LUMO, Fukui functions, RDG and ELF are performed. The biological effect is made on the basis of prediction of molecular docking results.

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Solvent effect on the self-association of the 1,2,4-triazole: A DFT study

Cited by 18 publications

References 33 publications

Synthesis, Characterization, Antimicrobial, Density Functional Theory, and Molecular Docking Studies of Novel Mn(II), Fe(III), and Cr(III) Complexes Incorporating 4-(2-Hydroxyphenyl azo)-1-naphthol (Az)

Synthesis, Characterization, Antimicrobial, Density Functional Theory, and Molecular Docking Studies of Novel Mn(II), Fe(III), and Cr(III) Complexes Incorporating 4-(2-Hydroxyphenyl azo)-1-naphthol (Az)

Two New Mononuclear Mn(II) and Cu(II) Mixed‐Ligand Complexes Incorporating 2,6‐Di(1H‐pyrazol‐1‐yl)pyridine and 2‐Hydroxy Naphthaldehyde‐Derived Schiff Base: Structural, Theoretical, and Phenoxazinone Synthase Mimicking Activity

Molecular Docking and DFT Calculations of Anthracene: Insights from Quantum Chemical Methods

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