Phytocompounds as potential inhibitors of mycobacterial multidrug efflux pump Rv1258c: an in silico approach

AMB Express

Table 3 ADMET properties of the ten phytocompounds (This table should be in line 281 as mentioned in the text)

Ligand	pkCSM Server
	Absorption			Distribution		Metabolism				Excretion	Toxicity
	P-gp substrate	P-gp 1 inhibitor	P-gp 2 inhibitor	BBB permeability (> 0.3)	CNS permeability (> -2)	CYP2D6 substrate	CYP2D6 inhibitor	CYP3A4 substrate	CYP3A4 inhibitor	Renal OC2 substrate	AMES toxicity	Hepatotoxicity	Skin sensation
N-transferuroyl-4'-O-methyl dopamine	Yes	No	No	− 0.834	− 2.682	No	No	Yes	No	No	No	No	No
Ellagic acid	Yes	No	No	− 1.272	− 3.533	No	No	No	No	No	No	No	No
Mollica acid glucoside	No	No	No	− 1.04	− 3.609	No	No	Yes	No	No	No	No	No
Abyssinone II	Yes	Yes	No	0.502	− 1.854	No	No	Yes	Yes	No	Yes	No	No
Glabridine	Yes	Yes	No	0.087	− 1.8	No	No	Yes	Yes	No	No	No	No
Chrysoeriol	Yes	No	No	− 0.943	− 2.32	No	No	No	No	No	No	No	No
Naringenin	Yes	No	No	− 0.578	− 2.215	No	No	No	No	No	No	No	No
Luteolin	Yes	No	No	− 0.907	− 2.251	No	No	No	No	No	No	No	No
Isoliquiritigenin	Yes	No	No	− 0.717	− 2.205	No	No	No	No	No	No	No	No
Baicalein	Yes	No	No	− 1.061	− 2.21	No	No	No	No	No	No	No	No
Piperine	Yes	Yes	No	− 0.102	− 1.879	No	No	Yes	No	Yes	No	Yes	No
Verapamil	Yes	Yes	Yes	− 0.647	− 2.484	No	Yes	Yes	Yes	Yes	No	No	No

Ligand	ProTox-II			admetSAR 2.0		ADMETlab 2.0
	Toxicity prediction			Toxicity prediction		Toxicity prediction
	Mutagenicity	Cytotoxicity	Carcinogenicity	AMES toxicity	Carcinogenicity	AMES toxicity	Carcinogenicity
N-transferuroyl-4'-O-methyl dopamine	Inactive	Inactive	Inactive	Non-AMES toxic	Non-carcinogenic	Negative	Negative
Ellagic acid	Inactive	Inactive	Inactive	Non-AMES toxic	Non-carcinogenic	Negative	Negative
Mollica acid glucoside	Inactive	Inactive	Inactive	Non-AMES toxic	Non-carcinogenic	Negative	Negative
Abyssinone II	Inactive	Inactive	Inactive	Non-AMES toxic	Non-carcinogenic	Negative	Negative
Glabridine	Inactive	Inactive	Inactive	AMES toxic	Non-carcinogenic	Negative	Positive
Chrysoeriol	Inactive	Inactive	Inactive	Non-AMES toxic	Non-carcinogenic	Negative	Negative
Naringenin	Inactive	Inactive	Inactive	Non-AMES toxic	Non-carcinogenic	Negative	Positive
Luteolin	Active	Inactive	Active	Non-AMES toxic	Non-carcinogenic	Positive	Negative
Isoliquiritigenin	Inactive	Inactive	Inactive	Non-AMES toxic	Non-carcinogenic	Positive	Positive
Baicalein	Inactive	Inactive	Inactive	Non-AMES toxic	Non-carcinogenic	Negative	Negative
Piperine	Inactive	Inactive	Inactive	Non-AMES toxic	Non-carcinogenic	Positive	Positive
Verapamil	Inactive	Inactive	Inactive	Non-AMES toxic	Non-carcinogenic	Negative	Negative