Table 1.

Summary of in silico results from the PCA and docking studies

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

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

^aAccording to ChemGPS-NP, CheS-Mapper, and Knime^®

^bObtained with GOLD 5.2 using PDBs 4HYT (NKA) and 2AGV (SERCA), data represent mean ± SD

^cMean docking scores of the compounds that belong to this class