2. Academic Validation
  3. An in-depth study of indolone derivatives as potential lung cancer treatment

An in-depth study of indolone derivatives as potential lung cancer treatment

  • Sci Rep. 2025 Jan 16;15(1):2199. doi: 10.1038/s41598-025-85707-7.
Mohammed Er-Rajy 1 2,  Mohamed El Fadili 3,  Radwan Alnajjar 4,  Sara Zarougui 3,  Somdutt Mujwar 5,  Khalil Azzaoui 6 7,  Hatem A Abuelizz 8,  Belkheir Hammouti 7 9,  Menana Elhallaoui 3
Affiliations

Affiliations

  • 1 LIMAS Laboratory, Faculty of Sciences Dhar El Mahraz, Sidi Mohamed Ben Abdellah University, Fez, Morocco. mohammed.errajy@usmba.ac.ma.
  • 2 Euromed University of Fes, UMF, 30000, Fes, Morocco. mohammed.errajy@usmba.ac.ma.
  • 3 LIMAS Laboratory, Faculty of Sciences Dhar El Mahraz, Sidi Mohamed Ben Abdellah University, Fez, Morocco.
  • 4 Department of Chemistry, Faculty of Science, University of Benghazi, Benghazi, Libya.
  • 5 Chitkara College of Pharmacy, Chitkara University, Rajpura, Punjab, 140401, India.
  • 6 Engineering Laboratory of Organometallic, Molecular Materials and Environment, Faculty of Sciences, Sidi Mohammed Ben Abdellah University, 30000, Fez, Morocco.
  • 7 Euromed University of Fes, UMF, 30000, Fes, Morocco.
  • 8 Department of Pharmaceutical Chemistry, College of Pharmacy, King Saud University, PO Box 2457, Riyadh, 11451, Saudi Arabia.
  • 9 Laboratory of Industrial Engineering, Energy and the Environment (LI3E) SUPMTI, Rabat, Morocco.
PMID: 39820391 DOI: 10.1038/s41598-025-85707-7
Abstract

Lung Cancer is a type of Cancer that begins in the lungs and is one of the leading causes of cancer-related deaths worldwide. Herein an attempt to explore the relationship between the properties of indolone derivatives and their Anticancer activity was investigated, implementing in silico approaches. Four indolone derivatives with the highest Anticancer potential were selected to evaluate their pharmacological properties. The ADMET analysis revealed that these compounds exhibited favourable drug-like properties, meeting nearly all the key pharmacological criteria required for potential therapeutic agents. Molecular docking studies of the most active compounds revealed strong interactions with critical amino acid residues in the PDK1 receptor's binding site, underscoring their potential as effective PDK1 inhibitors. In addition, 200 ns molecular dynamics (MD) simulations of two R and S configurations validated the stability of the ligand-receptor complexes, with minimal structural deviations observed throughout the simulation period. These comprehensive results highlight the potential of the selected indolone derivatives as viable drug candidates and provide a solid foundation for future optimization efforts aimed at developing novel PDK1 inhibitors for Cancer therapy.

Keywords

ADMET properties; DFT study; Molecular docking; Molecular dynamic; PI3K-PDK1-AKT pathway.

Figures
Products
  • Cat. No.
    Product Name
    Description
    Target
    Research Area
  • HY-172142
    PDK1 Inhibitor