Drug Design of Cyclin-Dependent Kinase 2 Inhibitor for Melanoma from Traditional Chinese Medicine

Table 1

Top 10 candidates of scoring function based on TCM Database@Taiwan screening.

Name	Dock score	H-bond key residues	H-bond quantity	Predicted activity
				SVM*	MLR*	BNT*
Tetrahydropalmatine	89.140	Asp86 and Lys89	3	6.233	6.156	6.509
Reserpiline	88.034	Asp86 and Lys89	2	7.148	6.044	6.995
(+)-Corydaline	86.231	Asp86 and Lys89	3	6.217	6.283	6.499
Taspine	85.957	Asp86	1	6.194	7.855	5.810
Thaliglucinone	83.869	Asp86	1	6.294	7.780	5.678
Hirsuteine	80.343	Asp86 and Lys89	2	6.308	5.494	6.519
Methoxymecambridine	79.702	Asp86 and Lys89	3	6.591	5.498	7.428
Evernic acid	78.944	Asp86 and Lys89	3	6.192	5.919	4.706
Strobilanthin	77.505	Glu8	2	5.686	5.095	3.338
Roxburghine X	76.897	Asp86 and Lys89	2	6.194	9.572	7.756
Dinaciclib*	59.051	Ile10	1	6.405	3.229	6.899

Dinaciclib: control; SVM: support vector machine; MLR: multiple linear regression; BNT: Bayes Net Toolbox.