Scholarlink

<p>Indole derivatives have captivated the attention of several chemists and prompted them to attempt to decipher the biological and chemical properties of these compounds. In the present study, molecular docking was systematically performed against key diabetic target proteins, including α-amylase, human maltase-glucoamylase, DPP-4, and PPARγ. This revealed the strongest binding affinity towards 2QMJ (human maltase-glucoamylase) with a docking score of -5.9&#xa0;kcal/mol. The ADME properties reveal that it is drug-like, for it follows the Lipinski rule. Structural optimisation and electronic property analyses were carried out using the DFT/B3LY/6-31G++**. The calculated bond length, bond angle, and theoretical vibrational frequencies closely match the reported experimental data. Investigations of solvent effects on the optimised structures, IR spectra, TD-DFT calculations employed for UV–Visible spectral analysis, and NMR, MEP, NBO, Mulliken charge, and natural population analyses were also performed. The UV–vis analysis predicted the maximum wavelength ranging between 267.08 and 269.28&#xa0;nm, with the maximum wavelength observed in the acetonitrile phase. The HOMO–LUMO energy gaps of 5.2–7.0&#xa0;eV, the TD-DFT band gap of 4.60–4.64&#xa0;eV, indicate good electronic stability, and the global reactivity indices describe the compound's reactivity. High non-polarity and reactive sites in the compound are identified by cheminformatics predictions. Furthermore, topological analyses, including ELF, LOL, RDG, TDOS, and OPDOS analysis, are conducted using Multiwfn to elucidate electronic characteristics and reactive sites. Overall, the findings suggest that indole has inhibitory potential and may inform the discovery of novel antidiabetic agents through further structural modification.</p>

错误：搜索内容不能为空，请输入英文关键词
错误：关键词超出字数限制，请精简
高级检索

Electronic structure and molecular reactivity underlying the antidiabetic potential of 1H indole

  • 期刊论文

  • 出版模式：

    开放获取

  • 发表日期：

    2026年7月21日

查看全文
  • Mary Lalmuankimi,
  • Zodinpuia Pachuau,
  • B. Moiphen Phom,
  • Zoramthara Khiangte,
  • Lalhruaitluangi Vanchhawng,
  • Lalhriatpuia Kawlni

摘要

Indole derivatives have captivated the attention of several chemists and prompted them to attempt to decipher the biological and chemical properties of these compounds. In the present study, molecular docking was systematically performed against key diabetic target proteins, including α-amylase, human maltase-glucoamylase, DPP-4, and PPARγ. This revealed the strongest binding affinity towards 2QMJ (human maltase-glucoamylase) with a docking score of -5.9 kcal/mol. The ADME properties reveal that it is drug-like, for it follows the Lipinski rule. Structural optimisation and electronic property analyses were carried out using the DFT/B3LY/6-31G++**. The calculated bond length, bond angle, and theoretical vibrational frequencies closely match the reported experimental data. Investigations of solvent effects on the optimised structures, IR spectra, TD-DFT calculations employed for UV–Visible spectral analysis, and NMR, MEP, NBO, Mulliken charge, and natural population analyses were also performed. The UV–vis analysis predicted the maximum wavelength ranging between 267.08 and 269.28 nm, with the maximum wavelength observed in the acetonitrile phase. The HOMO–LUMO energy gaps of 5.2–7.0 eV, the TD-DFT band gap of 4.60–4.64 eV, indicate good electronic stability, and the global reactivity indices describe the compound's reactivity. High non-polarity and reactive sites in the compound are identified by cheminformatics predictions. Furthermore, topological analyses, including ELF, LOL, RDG, TDOS, and OPDOS analysis, are conducted using Multiwfn to elucidate electronic characteristics and reactive sites. Overall, the findings suggest that indole has inhibitory potential and may inform the discovery of novel antidiabetic agents through further structural modification.