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<p>Non-small cell lung cancer (NSCLC) remains a major cause of cancer-related mortality, highlighting the need for novel targeted therapeutic strategies. In this study, a newly synthesized small molecule (MoleculeA) was investigated as a potential anticancer candidate using an integrated computational and experimental framework. Structure-based reverse docking and molecular simulations identified cAMP-dependent protein kinase A (PKA) as a favorable target of MoleculeA, revealing stable binding within the ATP-binding pocket and a well-maintained interaction network during molecular dynamics simulations. In vitro validation using A549 cells demonstrated that MoleculeA effectively inhibited cell proliferation and was associated with a marked reduction in the expression of the glycolysis-related gene SLC2A1. The consistency between computational predictions and cellular responses supports the proposed inhibitory mechanism. Overall, this work highlights MoleculeA as a promising PKA-targeting compound and underscores the value of combining molecular simulations with experimental validation for anticancer drug discovery.</p>

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Computational and experimental evaluation of MoleculeA as a PKA-targeting small-molecule candidate for non-small cell lung cancer

  • 期刊论文

  • 发表日期：

    2026年6月29日

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  • Wanru Wang,
  • Mengze Du,
  • Jidong An

摘要

Non-small cell lung cancer (NSCLC) remains a major cause of cancer-related mortality, highlighting the need for novel targeted therapeutic strategies. In this study, a newly synthesized small molecule (MoleculeA) was investigated as a potential anticancer candidate using an integrated computational and experimental framework. Structure-based reverse docking and molecular simulations identified cAMP-dependent protein kinase A (PKA) as a favorable target of MoleculeA, revealing stable binding within the ATP-binding pocket and a well-maintained interaction network during molecular dynamics simulations. In vitro validation using A549 cells demonstrated that MoleculeA effectively inhibited cell proliferation and was associated with a marked reduction in the expression of the glycolysis-related gene SLC2A1. The consistency between computational predictions and cellular responses supports the proposed inhibitory mechanism. Overall, this work highlights MoleculeA as a promising PKA-targeting compound and underscores the value of combining molecular simulations with experimental validation for anticancer drug discovery.