Back to Search
Start Over
Molecular modeling studies of [4-(3H-benzoimidazol-5-yl)-pyrimidin-2-yl]-amine-based CDK4 inhibitors
- Source :
- Future Medicinal Chemistry. 13:1317-1339
- Publication Year :
- 2021
- Publisher :
- Future Science Ltd, 2021.
-
Abstract
- Aim: CDK4 is a promising target for breast cancer therapy. This study aimed to explore the structure–activity relationship of CDK4 inhibitor abemaciclib analogs and design potent CDK4 inhibitors for breast cancer treatment. Methods & results: A faithful 3D quantitative structure–activity relationship model was established by molecular docking, comparative molecular field analysis and comparative molecular similarity index analysis based on 56 abemaciclib analogs. Molecular dynamics simulation studies revealed the key residues of the interaction between CDK4 and inhibitors. Four novel inhibitors with satisfactory predicted binding affinity to CDK4 were designed. Conclusion: The 3D quantitative structure–activity relationship and molecular dynamics simulation studies provide valuable insight into the development of novel CDK4 inhibitors.
- Subjects :
- Pharmacology
endocrine system diseases
integumentary system
010304 chemical physics
Molecular model
Chemistry
Field analysis
01 natural sciences
Combinatorial chemistry
03 medical and health sciences
chemistry.chemical_compound
Molecular dynamics
0302 clinical medicine
CDK4 Inhibitor
030220 oncology & carcinogenesis
0103 physical sciences
Drug Discovery
Molecular Medicine
Amine gas treating
biological phenomena, cell phenomena, and immunity
neoplasms
Abemaciclib
Subjects
Details
- ISSN :
- 17568927 and 17568919
- Volume :
- 13
- Database :
- OpenAIRE
- Journal :
- Future Medicinal Chemistry
- Accession number :
- edsair.doi...........41dff55c2b59c0432d33c49ddab62426