An experimental and theoretical investigation on the structure, vibrations and reactivity properties of pharmacologically active compounds 3–acetylindole and indole–3–acetamide

Arjunan, V.; Durgadevi, G.; Mohan, S.

doi:10.1016/j.molstruc.2020.128012

Cited by 6 publications

(3 citation statements)

References 32 publications

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“…Additionally, a band at 1645 cm −1 corresponds to the carbonyl group. 34 The interaction between Chs and ACi, resulting in the formation of the Chs-Aci Schiff base, was confirmed by the blue FTIR spectra presented in Figure 2a. The spectral changes observed in the blue spectra, compared to the spectra of Chs and ACi, indicate the successful formation of the Schiff base.…”

Section: Structural Characterization Of Samples 311 Vibrational Analysismentioning

confidence: 73%

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Voltametric Sensor Based on Magnetic Chitosan Acetylindole-Based Nanocomposite for the Determination of Sulfamethazine

Abd-Elsabour,

Abou-Krisha,

Alhamzani

et al. 2024

ACS Omega

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Sulfamethazine (SMZ), a persistent antibiotic, is frequently detected in drinking water and milk. For this reason, our research aimed to develop a novel electrochemical sensor based on a magnetic nanocomposite supported on chitosan modified by 3acetylindole through the formation of chitosan acetylindole Schiff base (Chs-Aci). The objective was to detect extremely low concentrations of SMZ in milk. The synthesized nanocomposites were characterized by various techniques, including FT-IR, XRD, EDX, SEM, and TEM. To enhance the electrocatalytic efficiency for sensitive SMZ detection in food samples, a magnetic chitosan acetylindole nanocomposite (M-Chs-Aci) was employed as a modifier for a carbon paste electrode (CPE). The electrochemical measurements revealed that the M-Chs-Aci/CPE exhibits good electrocatalytic performance compared to a bare CPE. Moreover, low detection limit, repeatability, and stability were achieved at 0.021 μM, 3.83%, and 94.87%, respectively. Finally, the proposed M-Chs-Aci/CPE proved to be highly effective in detecting SMZ in milk samples. The obtained findings paved the way for the effective usability of M-Chs-Aci/CPE as a sensor for detecting SMZ in real samples, with acceptable recoveries of 95%−98.87%.

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Section: Structural Characterization Of Samples 311 Vibrational Analysismentioning

confidence: 73%

“…Meanwhile, the FT-IR spectrum of Aci is also presented in Figure a, revealing characteristic bands at 3120 and 2895 cm –1 for aromatic and aliphatic −CH groups, respectively. Additionally, a band at 1645 cm –1 corresponds to the carbonyl group …”

Section: Resultsmentioning

confidence: 99%

Voltametric Sensor Based on Magnetic Chitosan Acetylindole-Based Nanocomposite for the Determination of Sulfamethazine

Abd-Elsabour,

Abou-Krisha,

Alhamzani

et al. 2024

ACS Omega

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“…The 1,2,4-triazole scaffolds have gotten a lot of attention as chemotherapeutic agents because of their disparate biological properties [3]. The synthesis of indole derivatives has received a lot of attention, and the findings show that the majority of them have a lot of pharmacological activity [4][5][6]. Indoles have the potential to be used in the manufacture of medicines for the treatment of cancer, bacterial infections, inflammation, and other diseases.…”

Section: Introductionmentioning

confidence: 99%

Computational investigation of the synthesized new indoline-2,3-dione and their derivatives

Shiroudi

2022

Turkish Computational and Theoretical Chemistry

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Computational studies using DFT incorporating the B3LYP/6-311++G(d,p) level is used to predict the stability of the synthesized 1-(5-phenyl-4H-1,2,4-triazol-3-yl)indoline-2,3-dione and its parasubstituted (X: −CH3, −F, −CN, −NO2) in different solvents (acetone, ethanol, and methanol) and gas phases. Energetic properties, atomic charges, dipole moments, natural bond orbital (NBO), molecular electrostatic potential (MEP), and frontier molecular orbital (FMO) analyses are studied. The gauge independent atomic orbital (GIAO) method is used to quantify the nuclear magnetic resonance (NMR) chemical shift of the molecules. NBO analysis was used to assess the stability of the considered molecules, as well as their hyperconjugative relationships and electron delocalization. The charge transfer within the molecules is determined using the HOMO and LUMO analyses. The MEP surface was performed by the DFT method to predict the reactive sites for nucleophilic and electrophilic attacks. FMO analysis revealed that compound 5 (X=NO2) has a lower HOMO-LUMO energy (EH−L) gaps in the considered phases, and is thus kinetically more stable in different media. Chemical reactivity indices as NO2 > CN > Cl > H > CH3 that predict the lowest (X=CH3) and highest (X=NO2) activity for the studied compounds. The energy difference derived from EH−L gap leads to intramolecular hyperconjugative interactions π→π * .

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Synthesis and characterization of the new ligand, 1,2,4-triazino[5,6-b]indol-3-ylimino methyl naphthalene-2-ol and its Ni(II) and Cu(II) complexes: comparative studies of their in vitro DNA and HSA Binding

2022

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An experimental and theoretical investigation on the structure, vibrations and reactivity properties of pharmacologically active compounds 3–acetylindole and indole–3–acetamide

Cited by 6 publications

References 32 publications

Voltametric Sensor Based on Magnetic Chitosan Acetylindole-Based Nanocomposite for the Determination of Sulfamethazine

Voltametric Sensor Based on Magnetic Chitosan Acetylindole-Based Nanocomposite for the Determination of Sulfamethazine

Computational investigation of the synthesized new indoline-2,3-dione and their derivatives

Synthesis and characterization of the new ligand, 1,2,4-triazino[5,6-b]indol-3-ylimino methyl naphthalene-2-ol and its Ni(II) and Cu(II) complexes: comparative studies of their in vitro DNA and HSA Binding

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