. 2022 May 28;15(6):680. doi: 10.3390/ph15060680

Table 2.

Protein–ligand interactions between Compound A and the opioid receptors, KOR, MOR and DOR, derived from docking experiments.

Receptor	Interaction	Functional Group	Involved Residues
KOR	Ionic interaction	Morpholine nitrogen	D138^3.32
	Halogen bond	Chlorine	N122^2.67
	Hydrophobic contacts	Chlorophenyl	V207^ECL2 V118^2.63
		2-Methylpyrrole	Y312^7.35
		Phenyl moiety	I290^6.51 I294^6.55 I316^7.39
MOR	Ionic interaction	Morpholine nitrogen	D149^3.32
	Hydrogen bond	Morpholine oxygen	N152^3.35
	Hydrophobic contacts	Chlorophenyl	T220^45.51/ECL2
		2-Methylpyrrole	I324^7.39
		Phenyl moiety	M153^3.36 V302^6.55 I324^7.39
DOR	Ionic interaction + hydrogen bond	Morpholine nitrogen	D128^3.32
	Hydrogen bond	Morpholine oxygen	N131^3.35
	Hydrophobic contacts	Chlorophenyl	V197^ECL2
		2-Methylpyrrol	V304^7.39
		Phenyl moiety	Y129^3.33 M132^3.36 V217^5.42 V281^6.55