Synthesis, spectral, structural and computational studies of isobutyl 6-amino-5-cyano-4-(1-(4-isobutylphenyl)ethyl)-2-methyl-4H-pyran-3-carboxylate

Kumar, C. Udhaya; Prakasam, B. Arul; Ramalingan, Chennan; Vidhyasagar, T.; Pillai, M. Velayutham

doi:10.1016/j.cdc.2021.100689

Cited by 1 publication

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“…Theoretically calculated FTIR spectra can help in understanding the vibrational characteristics of molecules. [ 57 ] The characteristic IR bands for the synthesized compound NCCD are experimentally recorded in the range of 400–4000 cm −1 using KBr pellet. The theoretical bands of IR spectrum for the optimized structure of the synthesized compounds were determined by DFT/B3LYP method as shown in Figure S6.…”

Section: Resultsmentioning

confidence: 99%

Zinc(II)‐facilitated nucleophilic addition on N‐(4‐chlorophenyl) carbon hydrazonoyl dicyanide and hybrid complex formation: X‐ray, spectral characteristics, DFT, molecular docking, and biological studies

Elbadawy

El‐Dissouky

Elkashef

et al. 2022

Applied Organom Chemis

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The isolated crystalline, N-(4-chlorophenyl) carbonohydrazonoyl dicyanide, NCCD, showed a unique behavior in the presence of zinc ions, ethanol, and H 2 O. The product was proved to be a two-unit complex consisting of coordinated zinc(II) complex part, bis-. Such behavior may be attributed to the activity of nitrile groups in NCCD and the zinc(II) catalytic power in aqueous media. The structures of the products were confirmed by elemental analysis and single-crystal X-ray analysis. The spectral properties were analyzed by studying FTIR, UV-Visible, 1 H NMR, 13 C NMR, and XPS. Moreover, computational calculations including DFT were applied to the synthesized compounds to estimate their optimized structure and deduce some quantum parameters. The FTIR, UV-Visible, and NMR data were compared with the calculated results, showing a good agreement. Molecular docking was applied to study the interaction of NCCD and GNB-selected protein targets for Escherichia coli (ID: 5I39) and Proteus vagaries (ID: 6QF6). The isolated compounds were investigated as antibacterial, antioxidant, and anticancer agents showing variable activities.The NCCD showed a higher impact as an antimicrobial and anticancer agent, whereas the zinc complex showed better antioxidant behavior using DPPH radical scavenging activity test.

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Section: Resultsmentioning

confidence: 99%