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<p>The epidermal growth factor receptor (EGFR) plays a crucial role in cancer cell signaling, making it a significant target in anticancer therapies. However, current EGFR inhibitors often face limitations, such as treatment resistance and toxicity. <i>Ginkgo biloba</i> is a widely commercially used medicinal plant that has been clinically studied for its anticancer, anti-cholesterol, and antioxidant properties. This study explores the potential of phytochemicals from <i>Ginkgo biloba</i> as safer and more effective EGFR inhibitors. Through a multi-step screening process involving drug-likeness filtering, molecular docking, normal mode analysis, molecular dynamics simulations, density functional theory, and ADMET analysis, we identified promising candidates. Known EGFR inhibitors were served as control. Among the 129 phytochemicals screened, Amentoflavone and Sequoiaflavone stood out, exhibiting strong binding affinities (−10.1 and − 10.0&#xa0;kcal/mol, respectively) with the EGFR tyrosine kinase (EGFR-TK) domain. Other potential inhibitors included Ginkgetin, Cosmosiin, and Bilobetin (−9.5 to −6.5&#xa0;kcal/mol each). Normal mode analysis and molecular dynamics confirmed the stability and flexibility of these inhibitor complexes, while Density Functional Theory confirmed their chemical reactivity. The ADMET results showed that the top compounds were safe and non-toxic. These findings highlight Amentoflavone and Sequoiaflavone as promising EGFR-TK inhibitors, with the potential for improved, safer, more effective cancer therapies. As <i>Ginkgo biloba</i>, the source of these compounds is already clinically used in different countries, therefore further experimental validation of these compounds should be carried out to make them a potential antineoplastic agent.</p>

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Structure-based discovery of Ginkgo biloba derived inhibitors of EGFR: a multi-scale computational method for cancer therapy

  • 期刊论文

  • 发表日期：

    2026年2月17日

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  • Muhammad Abrar Yousaf,
  • Muhammad Faisal Maqbool,
  • Alishaba Khan,
  • Shefin Basheera,
  • Sreekumar Sivanandan

摘要

The epidermal growth factor receptor (EGFR) plays a crucial role in cancer cell signaling, making it a significant target in anticancer therapies. However, current EGFR inhibitors often face limitations, such as treatment resistance and toxicity. Ginkgo biloba is a widely commercially used medicinal plant that has been clinically studied for its anticancer, anti-cholesterol, and antioxidant properties. This study explores the potential of phytochemicals from Ginkgo biloba as safer and more effective EGFR inhibitors. Through a multi-step screening process involving drug-likeness filtering, molecular docking, normal mode analysis, molecular dynamics simulations, density functional theory, and ADMET analysis, we identified promising candidates. Known EGFR inhibitors were served as control. Among the 129 phytochemicals screened, Amentoflavone and Sequoiaflavone stood out, exhibiting strong binding affinities (−10.1 and − 10.0 kcal/mol, respectively) with the EGFR tyrosine kinase (EGFR-TK) domain. Other potential inhibitors included Ginkgetin, Cosmosiin, and Bilobetin (−9.5 to −6.5 kcal/mol each). Normal mode analysis and molecular dynamics confirmed the stability and flexibility of these inhibitor complexes, while Density Functional Theory confirmed their chemical reactivity. The ADMET results showed that the top compounds were safe and non-toxic. These findings highlight Amentoflavone and Sequoiaflavone as promising EGFR-TK inhibitors, with the potential for improved, safer, more effective cancer therapies. As Ginkgo biloba, the source of these compounds is already clinically used in different countries, therefore further experimental validation of these compounds should be carried out to make them a potential antineoplastic agent.