ArticleScientific reports2025
An in-depth study of indolone derivatives as potential lung cancer treatment.
Article in Scientific reports, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 4 papers.
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Who cites it
4 citing papers in PubMed.
- Computational identification of quinoxaline-based 2-pyrazoline hybrids targeting monoamine oxidase A.Molecular diversity · 2026Article
- Green synthesis, one-pot reaction, biological evaluation, and molecular docking studies of new pyrazolo[3,4-d]tetrazolo[1,5-a]pyrimidine derivatives.Scientific reports · 2026Article
- HAp@Cell bio-films engineered from local resources involving molecular mechanisms of dye adsorption and antibacterial activity.Scientific reports · 2026Article
- Design and evaluation of novel triazole derivatives as potential anti-gout inhibitors: a comprehensive molecular modeling study.Frontiers in chemistry · 2025Article
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Authors and funding
9 authors.
Funding
No grant is acknowledged in the PubMed record.
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.
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