Table 2. Molecular interactions of phytochemicals with the active site residues in the binding site 2 of target proteins, MexB of P. aeruginosa and AcrB of E. coli.

	Phytochemical (Pubchem ID)	H-bond	Hydrophobic contacts	Glide XP Gscore (Kcal/mol)	Glide energy (Kcal/mol)	MM-GBSA (Kcal/mol)
MexB Site 2	MC-207,110	N—H—(Asn718) N—H—(Glu816) N—H—(Glu825) N—H—(Phe617)	Lys134, Arg716, Phe666, Gly828, Pro717, Phe136, Phe573, Lys814, Gly719	−8.39	−48.74	−57.23
	Lanatoside-C (3879)	(Arg714)N—H—O O—H—O (Asn676) (Gln575)N—H—O O—H—O (Asn718) (Ser721)O—H—O	Phe664,Arg716, Gly719, Ser721, Phe617, Asn718, Pro717, Leu827	−8.74	−58.12	−30.76
	Scopolamine (5184)	O—H—O (Asn676)	Gln575, Asn718, Leu827, Lys134, Phe617	−6.19	−31.524	−29.53
	Umbelliferone (5281426)	(Gly719)O—H—O (Gln575)N—H—O	Phe664, Ala618, Met720, Arg716, Asn718	−3.20	−23.95	−53.46
AcrB Site 2	MC-207,110	N—H—O(Ser134) N—H—O(Glu826) N—H—O(Glu826) N—H—O(Asp681) N—H—O(Glu673) N—H—O(Glu673)	Leu828, Phe664, Phe666, Phe617, Val672, Asn719	−7.48	−58.68	−42.67
	Lanatoside-C (3879)	O—H—O (Ala831) O—H—O (Gln830) (Gln657)	Phe617, Phe664, Arg716, Pro717, Leu827	−9.12	−60.744	−88.50
	Scopolamine (5184)	O—H—O(Ala665)	Lys134, Gln575, Ala618, Phe617, Arg716, Asn718, Leu827	−4.19	−34.05	−38.64
	Umbelliferone (5281426)	(Gln675)N—H—O O—H—O(Gly789)	Ala618, Phe664, Arg716, Pro717, Asn718	−3.72	−19.279	−40.80