In Silico Approach Triterpene Glycoside of H. atra Targeting Orotidine 5-Monophosphate Decarboxylase Protein (PfOMPDC) in P. falciparum Infection Mechanism

Table 1

Compounds, compound identity, LD50, toxicity, and pharmacokinetic prediction.

Compounds	CID	Predicted LD50 (mg/kg)	Toxicity class	GI absorption	BBB permeant	P-gp substrate	CYP1A2 inhibitor	CYP2D6 inhibitor	CYP3A4 inhibitor	LogKp skin permeation (cm/s)
17-Hydroxyfuscocineroside B	25099007	800	4	Low	No	Yes	No	No	No	-14.69
Holothurin A3	71728339	800	4	Low	No	Yes	No	No	No	-15.79
Holothurin A1	102057279	3220	5	Low	No	Yes	No	No	No	-14.65
Calcigeroside B	163105984	4000	5	Low	No	Yes	No	No	No	-14.70
Fuscocineroside C	44559164	3220	5	Low	No	Yes	No	No	No	-14.33
Holothurin B	23674754	3220	5	Low	No	Yes	No	No	No	-11.37
Echinoside A	156831	4000	5	Low	No	Yes	No	No	No	-14.13
24-Dehydroechinoside B	101610324	4000	5	Low	No	Yes	No	No	No	-10.35
Echinoside B	73999936	4000	5	Low	No	Yes	No	No	Yes	-10.17