Table 4. Best-Ranking Compounds of G. inflata Docked within PXR Crystal Structures.

code no.	cluster no.	CAS no.	common namea	total	common	key interactions (H-bonds and π–π stacking)	BFEb
GI-60	1	70872-32-1	6,8-diprenylapigenin	5	all unique	Leu209	–51.74
GI-78		2139264-68-7	licoflavone D			Lys210, Gln285	–54.42
GI-85		155233-21-9	kanzonol E			only hydrophobic interactions	–55.74
GI-86		kanzonol D	kanzonol D			Ser247, Phe281, Trp299, His407	–50.24
GI-93		106593-04-8	retusin/3,4,3′,4′-tetrahydroxychalcone			Trp299, His407	–51.25
GI-53	2	80510-05-0	euchestraflavanone A	1	unique	Leu239, His407	–50.94
GI-69	3	199331-53-8	glyurallin B	2	all unique	Leu239, Gln285	–56.27
GI-76		2139264-65-4	licoisoflavone D			Gln285, His407	–51.35
GI-62	4	21554-71-2	dihydrogenistein	3	all unique	Leu209, Gln285, Trp299, Tyr306	–57.06
GI-81		2139264-71-2	licoisoflavanone C			Ser247, Gln285, Trp299, His407	–56.50
GI-100		2137884-97-8	prenylisoflavanone			Trp299, His407	–56.30
GI-06	5	164123-55-1	glyinflanin I	2	all unique	Leu239, His327	–54.67
GI-12		160825-67-2	gancaonin Z			Ser247, Gln285, Phe288, Tyr306	–52.82
GI-23	6	144506-15-0	licochalcone D	5	all unique	Lys210	–53.19
GI-35		1083200-74-1	chalcone derivative			Leu209, Lys210, Leu239, His407	–49.94
GI-41		151410-32-1	xinjiachalcone A			His407	–51.99
GI-82		2139264-64-3	licochalcone K			Ser247, Trp299, His407	–59.69
GI-88		775351-90-1	corylifol B			Leu209, Val211, Gln285	–58.91
GI-39	7	1174167-73-7	xinjiastilbene A	2	all unique	Ile236, His407	–68.2
GI-40		1174167-74-8	xinjiastilbene B			Leu209, Phe288, Trp299, Tyr306	–52.7
GI-42	8	158446-33-4	inflacoumarin A	1	unique	Phe288, Trp299, His407	–58.45

^aAdopted from Dr. Duke’s Phytochemical and Ethnobotanical Database. The abundance in ppm is indicated in parentheses after the compound name.

^bBinding free energy in kcal/mol. Unique: species-specific.