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Comparative Anticancer Activity and Molecular Docking of Different Isatin-Based Scaffolds
Bryan Alejandro Espinosa-Rodriguez1, Aissa Michelle Nieto-Moreno1, Eder Ubaldo Arredondo-Espinoza1
1School of Chemistry, Universidad Autonoma de Nuevo Leon (UANL), San Nicolás de los Garza, Nuevo Leon, Mexico.
Anticancer Research
|October 1, 2021
Summary
Researchers identified the most effective anticancer isatin-based scaffold, IC, which may inhibit CDK2. Further studies are needed to assess its selectivity for cancer cells.
Area of Science:
- Medicinal Chemistry
- Pharmacology
- Computational Chemistry
Background:
- Isatin derivatives are explored for their therapeutic potential.
- Developing novel anticancer agents is a critical area of research.
Purpose of the Study:
- To evaluate and compare the anticancer activity of three novel isatin-based scaffolds.
- To identify the most potent scaffold for further drug development.
Main Methods:
- Synthesis of three isatin-based Schiff base scaffolds (IA, IB, IC).
- In silico analysis including target prediction (Swiss Target Prediction) and molecular docking (AutoDock Vina).
- In vitro evaluation of anticancer activity and cytotoxicity using WST1 assay.
Main Results:
- All three scaffolds were successfully synthesized with good yields.
- In silico analysis suggested kinase targets, with scaffold IC showing high affinity for CDK2.
- Scaffold IC exhibited the highest anticancer activity against tested cancer cell lines.
- Cytotoxicity assays indicated a lack of selectivity in non-cancer cells.
Conclusions:
- Scaffold IC is the most promising isatin-based compound for anticancer applications.
- The observed anticancer effects of IC may be attributed to CDK2 inhibition.
- Further optimization is required to improve selectivity and reduce off-target effects.
