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Table 1 XP Docking scores and Binding energies of LPKC with natural compounds

From: Blocking Protein kinase C signaling pathway: mechanistic insights into the anti-leishmanial activity of prospective herbal drugs from Withania somnifera

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