Table 1

XP Docking scores and Binding energies of LPKC with natural compounds

Complex

XP Glide Score

Prime/MM-GBSA binding-free energy (dG)(kcal/mol)

(BeforeMDS/After MDS)


Withaferin A-LPKC complex

-6.01

-28.47/-17.97

Withanone-LPKC complex

-6.41

-22.57/-18.31


Grover et al. BMC Genomics 2012 13(Suppl 7):S20   doi:10.1186/1471-2164-13-S7-S20

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