Table 1 Summary of in silico results from the PCA and docking studies

From: RETRACTED ARTICLE: Annonacin promotes selective cancer cell death via NKA-dependent and SERCA-dependent pathways

Compound

PC1

PC2

PC3

PC4

Target

Docking scoreb

Acetogenins

Very high

Non-aromatic

High

Very flexible

NKA SERCA

32.81 ± 3.97c

Ouabain

High

Non-aromatic

Medium

Semi-rigid

NKA

45.31 ± 0.39

Ivermectin

Very high

Non-aromatic

High

Very flexible

NKA and SERCAa

29.59 ± 1.51 and 29.84 ± 0.86

  1. PC1 characterizes the size, shape, and polarizability; PC2 indicates aromaticity and conjugation; PC3 describes lipophilicity, polarity, and H-bond capacity; and PC4 describes flexibility and rigidity. NKA Na+,K+-ATPase, SERCA Ca2+-ATPase, n.d. not determined
  2. aAccording to ChemGPS-NP, CheS-Mapper, and Knime®
  3. bObtained with GOLD 5.2 using PDBs 4HYT (NKA) and 2AGV (SERCA), data represent mean ± SD
  4. cMean docking scores of the compounds that belong to this class
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