Synthesis and anti-trypanosomal evaluation of novel N-branched acyclic nucleoside phosphonates bearing 7-aryl-7-deazapurine nucleobase

Vaňková, Karolína; Doleželová, Eva; Tloušťová, Eva; Hocková, Dana; Zı́ková, Alena; Janeba, Zlatko

doi:10.1016/j.ejmech.2022.114559

Cited by 3 publications

(2 citation statements)

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“…The appearance of aldehyde, imine and NH proton signals indicated the formation of the target compounds 1 a-1 i. 1 H-NMR spectra of compounds 1 a and 1 b are shown in Figure 4.…”

Section: H-nmr Spectral Analysis Of A-imentioning

confidence: 98%

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Synthesis, Spectral Characterization, Density Functional Theory Investigation and Molecular Docking Studies of Formohydrazide‐Based Hydrazones as Potential Antimicrobial Agents

Gunavathi¹,

Venkateswaramoorthi²,

Arulvani³

et al. 2023

ChemistrySelect

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A new series of hydrazones have been synthesized by the condensation of substituted aromatic aldehydes and formohydrazide with equal mol ratio. The structures of the synthesized compounds were confirmed by FT-IR, 1 H-NMR, and 13 C-NMR spectral techniques. The quantum chemical computations were done using the DFT method with a B3LYP/6-311 + + G(d,p) level of theory. The calculated bond parameters such as bond lengths, bond angles, and dihedral angles were determined using the same level of theory. The NLO properties of compound (1 a) were determined using a first-order hyperpolarizability calculation (β 0 = 1.73605 × 10À 30 esu). In Homo-Lumo analysis, the smaller energy gap value of compound 1 a was calculated at 3.52723 eV. Moreover, the Mullikan atomic charges were also calculated and studied in detail. Bromosubstituted compounds (1 a) and ethyl-substituted (1 c) compounds show excellent antibacterial and antifungal activity against the corresponding strains. The target compound is shown to be an effective inhibitor. The amide group in the LYS389 interacts with the oxygen atom of the carbonyl group at a distance of 2.5 Å. The co-crystallized ligand also docked well and it shows better interactions.

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“…The appearance of aldehyde, imine and NH proton signals indicated the formation of the target compounds 1 a-1 i. 1 H-NMR spectra of compounds 1 a and 1 b are shown in Figure 4.…”

Section: H-nmr Spectral Analysis Of A-imentioning

confidence: 98%

“…In heterocyclic chemistry, nitrogen‐containing acyclic molecules [1,2] are the most dominant in the medicinal and pharmaceutical fields. Hydrazide is a significant intermediate in enzymatic and non‐enzymatic reactions [3] .…”

Section: Introductionmentioning

confidence: 99%