BMC Chemistry

Table 2 Binding free energy calculation of protein-proanthocyanidin and 5-FU complex using MM/GBSA method

From: Antitumor effect of proanthocyanidin induced apoptosis in human colorectal cancer (HT-29) cells and its molecular docking studies

Protein	Binding free energy
	Proanthocyanidin				5-Fluorouracil
	∆G ^a_Coulomb	∆G ^b_vdw	∆G ^c_solLipo	∆G ^d_bind	∆G ^a_Coulomb	∆G ^b_vdw	∆G ^c_solLipo	∆G ^d_bind
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

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ISSN: 2661-801X

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