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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 aCoulomb ∆G bvdw ∆G csolLipo ∆G dbind ∆G aCoulomb ∆G bvdw ∆G csolLipo ∆G dbind
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
  1. All the energy values in kilocalories per mole (kcal/mol)
  2. aContribution to the free energy of binding from the Coulomb energy
  3. bContribution to the free energy of binding from the van der Waals energy
  4. cContribution to the free energy of binding from the lipophilic energy
  5. dFree energy of binding
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BMC Chemistry

ISSN: 2661-801X

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