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October 18, 2025Open Access

Structure-Guided Design of 2-Amino-4-Phenylthiazole Derivatives Targeting EGFR: DFT Insights and Molecular Docking Evaluation

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Authors

TCTrupti S. ChitreKAKalyani D. AsgaonkarSCSomdatta Y. Chaudhari

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Overview

Novel thiazole derivatives exhibit cytotoxicity in MDA-MB-231 cells, indicating strong binding to tubulin polymerase.

Key Points

  • Compound 5A exhibited significant cytotoxicity against the MDA-MB-231 breast cancer cell line, showing potential as an anticancer agent.
  • Docking scores demonstrated the binding affinity of compounds ranging from − 6.501 to − 9.616 kcal/mol, with compound 5A showing the strongest interaction.
  • Molecular dynamics and MM-GBSA analysis confirmed the stability of compound 5A, suggesting it has favorable binding energy and physicochemical properties.
  • Six thiazole derivatives presented cytotoxicity comparable to Adriamycin at a concentration of 10 µM, underscoring their potential in cancer therapy.

Cite This Study

Chitre et al. (2025) studied this question.

synapsesocial.com/papers/68f396388da44caaba02c715https://doi.org/10.21203/rs.3.rs-6887174/v1
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