Table 2.

Detailed interactions profile between carvacrol and rapamycin at the interface cavity of FKBP12 and mTOR–FRB domain.

	Interactions with FKBP12 protein			Interactions with mTOR–FRB domain
Ligand	H-bond interactions <3 Å (n)	Van der Waals contacts (n)	σ/π-π/alkyl interactions (n)	H-bond interactions <3 Å (n)	Van der Waals contacts (n)	σ/π-π interactions (n)
Carvacrol	0	4Val78, Phe79 Val86, Phe77	0	0	6His2028, Glu2033, Tyr2104, Arg2106, Glu2032, His2106	7Phe2108, Leu2031, Tyr2105, Trp2101, Ser2035
Rapamycin	6Arg73, Tyr113, Ile87, Asp68, Gln85, Gly84	8Val78, Phe79, Leu128, Gly59, Lys121, Phe130, Lys88, Ser118	10Ile122, Phe67, Tyr57, Trp90, Val86, Phe77	0	8His2028, Glu2033, Tyr2104, Leu2097, Gln2099, Trp2101, Tyr2038, Arg2036	4Phe2108, Leu2031, Tyr2105, Phe2039