Open AccessSynthesis and Molecular Docking Studies of Triazole Conjugated Novel 2,4-Disubstituted Thiazole Derivatives as CDK2 Inhibitors
Author(s) -
Mulukala Narasimha,
B. Revanth,
D. Mahender,
P. Sarita Rajender
Publication year - 2021
Publication title -
asian journal of chemistry/asian journal of chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.145
H-Index - 34
eISSN - 0975-427X
pISSN - 0970-7077
DOI - 10.14233/ajchem.2021.23257
Subject(s) - chemistry , thiazole , docking (animal) , stereochemistry , combinatorial chemistry , protein data bank (rcsb pdb) , adme , cyclin dependent kinase 2 , proton nmr , triazole , protein kinase a , biochemistry , kinase , organic chemistry , medicine , nursing , in vitro
A series of triazole conjugated novel 2,4-disubstituted thiazole derivatives (9a-l) were synthesizedfrom salicylaldehyde. These new chemical entities were characterized by their IR, 1H & 13C NMR,mass spectral data and their molecular docking studies were performed to identify potential inhibitorsof CDK2 protein. The synthesized analogs 9a-l were docked with CDK2 protein (PDB: 1GIJ). Amongthese 9h, 9j and 9k showed better Glide score, Prime MM-GBSA and ADME properties as comparedto seliciclib and dinaciclib cancer inhibiting drugs of CDK2 protein. The amino acid Val83 of CDK2protein was consistently binding to new chemical entities indicating that amino acid is crucial andresponsible for its inhibition. Present findings suggested that compound 9h has 100% human oralabsorption with highest Glide score -8.3kcal/mol whereas drug molecules have feebler binding capacityand less Glide score indicating that the synthesized new chemical entity as potential inhibitor forCDK2 protein.