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<p>Non-small cell lung cancer (NSCLC) is the most common type of lung cancer, accounting for approximately 80% of all lung cancer cases. Epidermal growth factor receptor (EGFR) exon-19 deletion mutations are mutations of EGFR most commonly found in NSCLC. Even though there are many EGFR inhibitor medications on the market, prolonged use of these medications causes resistance. Therefore, the goal of the current study was to screen for possible inhibitors using computer-aided drug design approaches. Initial molecular docking of 30 anti-cancer compounds was performed against the EGFR exon-19 deletion mutated protein. Molecular docking was conducted to understand their affinities compared to the control inhibitor, Gefitinib. The ADMET (absorption, distribution, metabolism, excretion, and toxicity) predictions were performed to assess the pharmacokinetics and safety of the best-performing compounds. The best candidates were further investigated through 100 ns molecular dynamics (MD) simulations to evaluate the stability of the interactions with the target protein. Among all compounds, seven compounds showed higher binding affinity compared to Gefitinib (control drug). Following favorable ADME and toxicity predictions, Epigallocatechin Gallate, Kaempferol, and Apigenin are selected as the top candidates. Finally, 100ns MD simulations revealed stable interactions of these compounds with the EGFR mutant in comparison to Gefitinib. Our findings suggest that these naturally derived compounds could serve as potential therapeutic agents in the treatment of NSCLC. However, further validation through in vitro and in vivo studies is necessary to confirm the efficacy of these compounds.</p>

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Identification and evaluation of phytochemicals as potential inhibitors for lung cancer targeting EGFR exon-19 deletion: A comprehensive study utilizing computational biology approaches

  • 期刊论文

  • 发表日期：

    2025年10月10日

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  • Tanvir Ahmmed,
  • Md Rezaul Karim,
  • Apon Chandra Paul,
  • Rizone Al Hasib,
  • Shovon Shaha,
  • Md. Monir Hossen,
  • Md. Rezuanul Islam,
  • Nilufa Akhter Banu,
  • Mohammad Abu Hena Mostofa Jamal

摘要

Non-small cell lung cancer (NSCLC) is the most common type of lung cancer, accounting for approximately 80% of all lung cancer cases. Epidermal growth factor receptor (EGFR) exon-19 deletion mutations are mutations of EGFR most commonly found in NSCLC. Even though there are many EGFR inhibitor medications on the market, prolonged use of these medications causes resistance. Therefore, the goal of the current study was to screen for possible inhibitors using computer-aided drug design approaches. Initial molecular docking of 30 anti-cancer compounds was performed against the EGFR exon-19 deletion mutated protein. Molecular docking was conducted to understand their affinities compared to the control inhibitor, Gefitinib. The ADMET (absorption, distribution, metabolism, excretion, and toxicity) predictions were performed to assess the pharmacokinetics and safety of the best-performing compounds. The best candidates were further investigated through 100 ns molecular dynamics (MD) simulations to evaluate the stability of the interactions with the target protein. Among all compounds, seven compounds showed higher binding affinity compared to Gefitinib (control drug). Following favorable ADME and toxicity predictions, Epigallocatechin Gallate, Kaempferol, and Apigenin are selected as the top candidates. Finally, 100ns MD simulations revealed stable interactions of these compounds with the EGFR mutant in comparison to Gefitinib. Our findings suggest that these naturally derived compounds could serve as potential therapeutic agents in the treatment of NSCLC. However, further validation through in vitro and in vivo studies is necessary to confirm the efficacy of these compounds.