A series of triazole conjugated novel 2,4-disubstituted thiazole derivatives (9a-l) were synthesized
from 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 inhibitors
of CDK2 protein. The synthesized analogs 9a-l were docked with CDK2 protein (PDB: 1GIJ). Among
these 9h, 9j and 9k showed better Glide score, Prime MM-GBSA and ADME properties as compared
to seliciclib and dinaciclib cancer inhibiting drugs of CDK2 protein. The amino acid Val83 of CDK2
protein was consistently binding to new chemical entities indicating that amino acid is crucial and
responsible for its inhibition. Present findings suggested that compound 9h has 100% human oral
absorption with highest Glide score -8.3kcal/mol whereas drug molecules have feebler binding capacity
and less Glide score indicating that the synthesized new chemical entity as potential inhibitor for
CDK2 protein.
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