Flexible docking-based molecular dynamics simulation of natural product compounds and Ebola virus Nucleocapsid (EBOV NP): a computational approach to discover new drug for combating Ebola

Table 3 The pharmacokinetics properties, oral bioavailability, and toxicity properties prediction of the best ten and two standard ligands

No	ZINC ID	Pharmacokinetics				MedChem	Oral Bioavailability
No	ZINC ID	GI Absorption	Bioavailability Score	CYP Inhibitor	Solubility Index	PAINS	Veber	Egan
1	ZINC14262121	Low	0.56	CYP3A4	Good	0	Low	Good
2	ZINC56874155	Low	0.11	CYP3A4	Good	0	Low	Good
3	ZINC85596639	Low	0.55	None	Good	0	Low	Good
4	ZINC504747685	Low	0.56	CYP2C9, CYP3A4	Good	0	Good	Good
5	ZINC85628951	High	0.55	None	Good	0	Low	Good
6	ZINC85570811	Low	0.55	CYP2C9	Reduced	0	Good	Good
7	ZINC5431307	Low	0.55	CYP3A4	Reduced	0	Low	Good
8	ZINC24986227	High	0.55	CYP2C19, CYP2D6	Reduced	0	Good	Good
9	ZINC85569343	Low	0.17	CYP2C9	Reduced	0	Good	Good
10	ZINC85837484	Low	0.17	CYP2C9	Reduced	0	Good	Good
S1	Licochalcone A	High	0.55	CYP1A2, CYP2C19, CYP2D6, CYP3A4	Good	0	Good	Good
S2	18β-Glycyrrhetinic Acid	High	0.56	None	Reduced	0	Good	Good

ISSN: 1471-2105