Table 2.

Binding free energy calculation of protein-proanthocyanidin and 5-FU complex using MM/GBSA method

Protein	Binding free energy
	Proanthocyanidin				5-Fluorouracil
	∆GaCoulomb	∆Gbvdw	∆GcsolLipo	∆Gdbind	∆GaCoulomb	∆Gbvdw	∆GcsolLipo	∆Gdbind
BCL-2	− 27.27	− 39.34	− 28.89	− 60.02	− 16.92	− 9.57	− 1.98	− 23.49
BCL-XL	− 30.80	− 35.47	− 30.26	− 52.51	− 5.58	− 39.14	− 51.04	− 77.35
CDK2	− 13.06	− 45.88	− 24.29	− 64.85	− 13.06	− 45.88	− 24.29	− 64.85
CDK4	− 32.14	− 24.90	− 37.40	− 62.71	− 6.4	− 19.22	− 3.45	− 15.66

All the energy values in kilocalories per mole (kcal/mol)

^aContribution to the free energy of binding from the Coulomb energy

^bContribution to the free energy of binding from the van der Waals energy

^cContribution to the free energy of binding from the lipophilic energy

^dFree energy of binding