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BioMed Research International
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2024
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Article
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Tab 1
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Research Article
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