Skip to main content
. Author manuscript; available in PMC: 2017 Mar 1.
Published in final edited form as: Mol Cancer Res. 2015 Dec 18;14(3):241–252. doi: 10.1158/1541-7786.MCR-15-0360

Table 1. Molecular docking studies on aspirin and salicylic acid with CDK2, cyclin A2 and with the CDK2/cyclinA2 complex.

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).

Protein Ligand Binding Affinity
Kcal/mol.		 Amino acids Bond
length (Å)		 Note
CDK2 Aspirin −5.8 LYS33 3.2 Interacts with −COOH
Salicylic acid −5.8 ASP145, LYS33 2.4, 2.6 Interacts with −OH and
−COOH
Cyclin A2 Aspirin −6.2 LYS194 3.2 Interacts with −COOH
Salicylic acid −6.8 ASN237, ASP240,
LYS194		 2.1, 2.1, 3.1 Interacts with −OH and
−COOH
CDK2/Cyclin A2
Complex 		Aspirin −5.2 LYS194 (B chain) 3.2 Interacts with −COOH
to cyclin A2 only
Salicylic acid −6.1 ASN237, ASP240,
LYS194 (B chain)		 2.0, 2.4, 2.6 Interacts with −OH and
−COOH to cyclin A2
only