Table 1.

Molecular docking studies on aspirin and salicylic acid with CDK2, cyclin A2, and the CDK2/cyclin A2 complex

ProteinLigandBinding affinity Kcal/molAmino acidsBond length (Å)Note
CDK2Aspirin−5.8LYS333.2Interacts with –COOH
Salicylic acid−5.8ASP145, LYS332.4, 2.6Interacts with –OH and –COOH
Cyclin A2Aspirin−6.2LYS1943.2Interacts with –COOH
Salicylic acid−6.8ASN237, ASP240, LYS1942.1, 2.1, 3.1Interacts with –OH and –COOH
CDK2/cyclin A2 complexAspirin−5.2LYS194 (B chain)3.2Interacts with –COOH to cyclin A2 only
Salicylic acid−6.1ASN237, ASP240, LYS194 (B chain)2.0, 2.4, 2.6Interacts with –OH and –COOH to cyclin A2 only

NOTE: Free energy binding values and hydrogen bond lengths for the interaction of salicylic acid and aspirin with CDK2, cyclin A2, and CDK2/cyclin A2 complex (see text for details).