Journal
CHEMICAL PHYSICS LETTERS
Volume 747, Issue -, Pages -Publisher
ELSEVIER
DOI: 10.1016/j.cplett.2020.137329
Keywords
-
Funding
- NSFC [11504206]
- Shandong Jiaotong University PhD research start-up fund [50004908]
Ask authors/readers for more resources
Detecting hot interaction spots of inhibitors with Cyclin-dependent kinase 2 (CDK2) is required for design of clinical drugs toward CDK2. Molecular dynamics simulations (MDSs) and computational alanine scanning (CAS) method are integrated together to detect hot spots of DT1- and DT2-CDK2 associations. The results uncover that nine residues I10, V18, E81, L83, H84, Q85, K89, L134 and D145 are recognized as hot spots of inhibitor-CDK2 associations, which is in good consistence with the information revealed by calculations of residue-based free energy decomposition (RBFED). These nine residues can be used as potential targets of anti-cancer drug design targeting CDK2.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available