Synthesis of novel coumarin–hydrazone hybrids as α-glucosidase inhibitors and their molecular docking studies

Tariq, Hafiza Zara; Saeed, Aamer; Ullah, Saeed; Fatima, Noor; Halim, Sobia Ahsan; Khan, Ajmal; El-Seedi, Hesham R.; Ashraf, Muhammad Zaman; Latif, Muhammad; Al-Harrasi, Ahmed

doi:10.1039/d3ra03953f

RSC Adv.

2023

DOI: 10.1039/d3ra03953f

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Synthesis of novel coumarin–hydrazone hybrids as α-glucosidase inhibitors and their molecular docking studies

Hafiza Zara Tariq,

Aamer Saeed,

Saeed Ullah

et al.

Abstract: This study introduces novel coumarin–hydrazone hybrids, assessed for their potential as α-glucosidase inhibitors to treat diabetes. Compounds checked for α-glucosidase inhibition and in silico docking was also carried out. Studies suggest promising therapeutic significance and pharmaceutical use.

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2024

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Cited by 2 publications

References 51 publications

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Evaluation of Novel Hydrazone‐Imide Hybrid Compound as HNE Inhibitor In Silico: Synthesis, XRD and DFT Analysis

Eryilmaz,

Gul,

Ozek Yildirim

2024

ChemistrySelect

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Investigation into the interactions between drugs and biomolecules can offer a precise understanding of their biological behaviours in vitro and in vivo, providing crucial insights for designing new drugs. Herein, we report the design, synthesis, and characterization of a bicyclic hydrazone derivative, along with its potential as an inhibitor of human neutrophil elastase (HNE), a critical enzyme in the treatment of acute and chronic lung injuries. We present an improved protocol for the synthesis of the compound using N‐amino‐bicyclo[2.2.1]hept‐5‐ene‐2,endo‐3‐endo‐dicarboximide and 4‐(trifluoromethyl)benzaldehyde through a facile, one‐pot, catalyst‐free synthesis in dry ethanol at reflux temperature. Within 12 hours, bicyclic‐hydrazone derivative was obtained with yields of up to 75 % and was characterized using various spectroscopic techniques and computational analyses based on the DFT approach. In silico ADME/T profile of the compound was evaluated and molecular docking simulation was utilized to predict its potential as a HNE inhibitor. The binding energy values of the THI ligand to the chosen PDB ID: 5ABW, 3Q77, and 2RG3 target proteins were determined as −8.41, −7.20, and −7.27 kcal/mol, respectively. In silico analysis findings indicate that the THI compound has promising drug‐likeness properties and has the potential to be evaluated in the development of new HNE inhibitors.

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Evaluation of Novel Hydrazone‐Imide Hybrid Compound as HNE Inhibitor In Silico: Synthesis, XRD and DFT Analysis

Eryilmaz,

Gul,

Ozek Yildirim

2024

ChemistrySelect

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show abstract

Synthesis of novel 1,2,3-triazole-tethered N-acyl hydrazones as a new class of carbonic anhydrase II inhibitors: In vitro and in silico potentials

Fatima,

Saeed,

Ullah

et al. 2024

Bioorganic Chemistry

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Synthesis of novel coumarin–hydrazone hybrids as α-glucosidase inhibitors and their molecular docking studies

Cited by 2 publications

References 51 publications

Evaluation of Novel Hydrazone‐Imide Hybrid Compound as HNE Inhibitor In Silico: Synthesis, XRD and DFT Analysis

Evaluation of Novel Hydrazone‐Imide Hybrid Compound as HNE Inhibitor In Silico: Synthesis, XRD and DFT Analysis

Synthesis of novel 1,2,3-triazole-tethered N-acyl hydrazones as a new class of carbonic anhydrase II inhibitors: In vitro and in silico potentials

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