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<p>The development of multifunctional heterocyclic scaffolds with enhanced drug-likeness and potent biological activity remains a central objective in medicinal chemistry. A series of coumarin-linked naphthoquinone-fused pyrroles (L1–L8) were evaluated through integrated physicochemical, ADMET, molecular docking, and DFT analyses to assess their drug-likeness and therapeutic potential. All compounds showed acceptable drug-like characteristics, high predicted oral absorption, and non-BBB permeability, with consistent CYP3A4 substrate behaviour and minimal toxicological alerts. Docking against antineoplastic activity (PDB ID:3HV5, selected by PASS online tool) revealed strong binding affinities (− 8.80 to − 11.10&#xa0;kcal/mol), with L4, L5, L6, and L8 displaying the most favourable interaction profiles. Based on molecular docking score, we selected top 4 ligands (L4, L5, L6, and L8) for DFT calculation. DFT-based global reactivity descriptors indicated good electronic stability, with L8 exhibiting the highest electrophilicity (7.2576&#xa0;eV) and charge-transfer capability (2.9386). The energy band gap for the selected ligands varies from 3.0626 to 3.3669&#xa0;eV. The ionization potential, electronegativity, and electron affinity follow a decreasing order of L8 &gt; L6&gt; L5 &gt; L4. MEP analysis supported their potential for strong protein interactions. NCI, RDG, ELF, and LOL analysis were also investigated. Therefore, these results identify L4, L5, L6, and L8 as promising lead candidates for further biological investigation.</p> Graphical Abstract <p></p>

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Virtual screening of coumarin-linked naphthoquinone-fused pyrroles for antineoplastic activity and its DFT analysis

  • 期刊论文

  • 出版模式：

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  • 发表日期：

    2026年5月6日

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  • Anoop Kumar Panday,
  • Ujjawal Kumar Bhagat,
  • Shainda Laeeq,
  • Devdutt Chaturvedi

摘要

The development of multifunctional heterocyclic scaffolds with enhanced drug-likeness and potent biological activity remains a central objective in medicinal chemistry. A series of coumarin-linked naphthoquinone-fused pyrroles (L1–L8) were evaluated through integrated physicochemical, ADMET, molecular docking, and DFT analyses to assess their drug-likeness and therapeutic potential. All compounds showed acceptable drug-like characteristics, high predicted oral absorption, and non-BBB permeability, with consistent CYP3A4 substrate behaviour and minimal toxicological alerts. Docking against antineoplastic activity (PDB ID:3HV5, selected by PASS online tool) revealed strong binding affinities (− 8.80 to − 11.10 kcal/mol), with L4, L5, L6, and L8 displaying the most favourable interaction profiles. Based on molecular docking score, we selected top 4 ligands (L4, L5, L6, and L8) for DFT calculation. DFT-based global reactivity descriptors indicated good electronic stability, with L8 exhibiting the highest electrophilicity (7.2576 eV) and charge-transfer capability (2.9386). The energy band gap for the selected ligands varies from 3.0626 to 3.3669 eV. The ionization potential, electronegativity, and electron affinity follow a decreasing order of L8 > L6> L5 > L4. MEP analysis supported their potential for strong protein interactions. NCI, RDG, ELF, and LOL analysis were also investigated. Therefore, these results identify L4, L5, L6, and L8 as promising lead candidates for further biological investigation.

Graphical Abstract