Interaction types and amino acids involved in the agonism (iperoxo, 77-LH-28-1) or antagonism (atropine, tiotropium) at M1-AChR. All graphical presentations of the docked complexes were analysed using BIOVIA discovery studio visualizer.

Ligand	Hydrogen bond (HB) interaction	Bond length (Å) for HB interaction	Hydrophobic interaction	Pi–cation interaction	Pi–sigma interaction	Pi–alkyl interaction	Pi–sulfur interaction
Iperoxo	Ser109	2.9	Tyr404	Tyr404 (4.4 Å)	Tyr404 (3.5 Å)	—	—
			Tyr106
			Tyr381
			Trp378
77-LH-28-1	Asp105	1.9	Cys407	Tyr404 (4.2 Å)	—	Tyr381 (4.8 Å)	—
			Ser109			Trp378 (4.6 Å)
			Tyr82
			Tyr106
			Tyr381
			Tyr404
			Trp378
Atropine	Asn382	2.4	Ala196	Trp378 (4.3 Å)	—	Ala196 (3.7 Å)	—
	Ser109	3.1	Ser109			Val113 (5.4 Å)
			Tyr106
			Tyr381
			Tyr404
			Val113
Tiotropium	Asn382	2	Ala193	Tyr404 (4 Å)	Tyr381 (3.7 Å)	Ala193 (4.6 Å)	Phe197 (5.9 Å)
			Ala196		Tyr404 (3.4 Å)	Ala196 (3.6 Å)	Tyr381 (5.3 Å)
			Tyr106				Trp378 (5 Å)
			Tyr381
			Tyr404