Synthesis, solvent polarity(polar and nonpolar), structural and electronic properties with diverse solvents and biological studies of (E)-3-((3-chloro-4-fluorophenyl) imino) indolin-2-one

Reeda, V.S. Jeba; Jothy, V. Bena; Asif, Mohd; Nasibullah, Malik; Alharbi, Naiyf S.; Abbas, Ghulam; Muthu, S.

doi:10.1016/j.molliq.2023.121709

Cited by 23 publications

(2 citation statements)

References 65 publications

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“…The biological studies were done in DMSO as solvent. It is a common solvent used in biological studies because it can dissolve both polar and nonpolar compounds, 61 and also, herein, it provides good solubility of the studied components. First, the stability of current components in the used solvent was checked by observing the absorbance change of the current compounds at various time intervals.…”

Section: Ir Spectramentioning

confidence: 99%

Designing, Characterization, DFT, Biological Effectiveness, and Molecular Docking Analysis of Novel Fe(III), Co(II), and Cu(II) Complexes Based on 4-Hydroxy-2H-pyrano[3,2-c]quinoline-2,5(6H)-dione

Khalaf,

Abd El-Lateef,

Gouda

et al. 2024

ACS Omega

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The main target of the current framework is the designing and synthesizing of novel iron(III), cobalt(II), and cupper(II) complex compounds emanating from bioactive nucleus, 4-hydroxy-2H-pyrano[3,2-c]quinoline-2,5(6H)-dione ligand, to enhance comprehension as potential antibacterial, antifungal, and antioxidant alternatives by means of using DFT calculations and molecular docking investigation. Thus, the new complexes had been synthesized and characterized using various analytical techniques, including elemental analysis, infrared spectroscopy, mass spectrometry, UV spectroscopy, conductivity, and magnetic testing, as well as thermal analysis. The 4-hydroxy-2H-pyrano[3,2c]quinoline-2,5(6H)-dione ligand exhibits monobasic bidentate OO donor properties toward the metal core, as shown by its infrared spectroscopic characteristics. The use of thermal analysis techniques allows for the identification and characterization of water molecules present inside the complexes, as well as the determination of their distribution patterns. The molecular structures of free ligand and its metal complex compounds have been verified through the use of density functional theory (DFT) simulations. These simulations also provide a valuable understanding of the quantum chemical characteristics associated with these structures. In vitro experiments were conducted to evaluate the antioxidant, antibacterial, as well as antifungal and the properties of the free ligand and its corresponding complex compounds. DATA revealed that synthesized metal complex compounds have heightened biological efficacy as related to the unbound ligand. Furthermore, molecular docking analysis was done to understand the interactions between the studied compounds and proteins derived from Escherichia coli (pdb ID: 2vf5), Aspergillus flavus (pdb ID: 3cku), and humans (pdb ID: 5IJT), which are considered to be significant in drug design. Lastly, a correlation between in vitro efficacies with molecular docking data was done and analyzed.

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Section: Ir Spectramentioning

confidence: 99%

Designing, Characterization, DFT, Biological Effectiveness, and Molecular Docking Analysis of Novel Fe(III), Co(II), and Cu(II) Complexes Based on 4-Hydroxy-2H-pyrano[3,2-c]quinoline-2,5(6H)-dione

Khalaf,

Abd El-Lateef,

Gouda

et al. 2024

ACS Omega

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“…In nature, different conformations of spirooxindole scaffolds ( Figure 1 ) have been isolated from specific plants, animals, and fungi, which are used for the treatment of various carcinomas [ 33 , 34 ]. Actually, spiro-quaternary-carbon centers have shown greater therapeutic potential in targeting distinct human ailments [ 35 , 36 , 37 , 38 , 39 ]. Therefore, we synthesized spirooxindoles (SOXs) to target prostate cancer.…”

Section: Introductionmentioning

confidence: 99%

Novel Functionalized Spiro [Indoline-3,5′-pyrroline]-2,2′dione Derivatives: Synthesis, Characterization, Drug-Likeness, ADME, and Anticancer Potential

Asif

Alvi

Azaz

et al. 2023

IJMS

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A highly stereo-selective, one-pot, multicomponent method was chosen to synthesize the novel functionalized 1, 3-cycloaddition spirooxindoles (SOXs) (4a–4h). Synthesized SOXs were analyzed for their drug-likeness and ADME parameters and screened for their anticancer activity. Our molecular docking analysis revealed that among all derivatives of SOXs (4a–4h), 4a has a substantial binding affinity (∆G) −6.65, −6.55, −8.73, and −7.27 Kcal/mol with CD-44, EGFR, AKR1D1, and HER-2, respectively. A functional study demonstrated that SOX 4a has a substantial impact on human cancer cell phenotypes exhibiting abnormality in cytoplasmic and nuclear architecture as well as granule formation leading to cell death. SOX 4a treatment robustly induced reactive oxygen species (ROS) generation in cancer cells as observed by enhanced DCFH-DA signals. Overall, our results suggest that SOX (4a) targets CD-44, EGFR, AKR1D1, and HER-2 and induces ROS generation in cancer cells. We conclude that SOX (4a) could be explored as a potential chemotherapeutic molecule against various cancers in appropriate pre-clinical in vitro and in vivo model systems.

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Medicinal significance of sp2/sp3 hybridized at C-3-substituted indole-containing lead molecules and FDA-approved drugs

Faiyyaz,

Tiwari,

Bashir

et al. 2024

Med Chem Res

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Synthesis, solvent polarity(polar and nonpolar), structural and electronic properties with diverse solvents and biological studies of (E)-3-((3-chloro-4-fluorophenyl) imino) indolin-2-one

Cited by 23 publications

References 65 publications

Designing, Characterization, DFT, Biological Effectiveness, and Molecular Docking Analysis of Novel Fe(III), Co(II), and Cu(II) Complexes Based on 4-Hydroxy-2H-pyrano[3,2-c]quinoline-2,5(6H)-dione

Designing, Characterization, DFT, Biological Effectiveness, and Molecular Docking Analysis of Novel Fe(III), Co(II), and Cu(II) Complexes Based on 4-Hydroxy-2H-pyrano[3,2-c]quinoline-2,5(6H)-dione

Novel Functionalized Spiro [Indoline-3,5′-pyrroline]-2,2′dione Derivatives: Synthesis, Characterization, Drug-Likeness, ADME, and Anticancer Potential

Medicinal significance of sp2/sp3 hybridized at C-3-substituted indole-containing lead molecules and FDA-approved drugs

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