Evaluation of In Vitro Antiprotease Activity of Selected Traditional Medicinal Herbs in Dentistry and Its In Silico PASS Prediction

Table 3

Hydrogen bonding interactions of trypsin with active ingredients of azadirachtin, chebuligenic acid, catechin, and piperine after molecular docking.

Protein-drug complex	Binding energy (kcal/mol)	Atoms involved in bonding	Distance (Å)	Angle (°)	Figure reference
Azadirachtin	-5.93	GLY216:N-LIG1:O	2.63642	116.175	2A
		LIG1:H-SER195:OG	1.93069	113.056
		LIG1:H-GLY216:O	2.11922	138.919
Chebuligenic acid	-6.14	LIG1:H-A:GLY219:O	1.99686	100.082	2B
		LIG1:H-A:CYS220:SG	2.79062	154.215
		LIG1:H-A:GLY219:O	2.01555	133.026
		LIG1:H-A:SER190:OG	1.83137	115.943
		LIG1:H-A:CYS220:SG	2.65444	131.571
Catechin	-7.57	LIG1:H-SER190:OG	2.11049	112.514	2C
		LIG1:H-ASP189:OD1	2.65182	130.387
		LIG1:H-SER190:O	2.93003	115.032
		LIG1:H-PHE41:O	2.35007	145.123
Piperine	-8.36	SER190:HG-LIG1:O	2.54118	100.688	2D
		GLN192:HE21-LIG1:O	2.25269	108.11

Lig was denoted for the drug.