Bioassay Directed Isolation and Biological Evaluation of Compounds Isolated from Rubus fairholmianus Gard.

Table 6

Docking score and H-bond interaction of ligands with COX2 protein (3LN1).

Ligand	score	Number of; H-bonds	Distance; (Å)	Protein atom	Ligand atom
Diclofenac	−3.4	3	2.151; 2.121; 1.802	LYS543: (H) HZ3; LYS543: (H) HZ2; THR547: (H) HG1	(O) O3; O; (O) O3
Indomethacin	−3.2	2	2.041; 1.767	ARG297: (H) H; LYS543: (H) HZ2	O; (O) O4
Aspirin	−2.8	3	2.112; 2.140; 2.049	LYS 543: (H) HZ3; THR547: (H) HG1; ARG297: (H) H21	(O) O20; (O) O20; (O) O3
Paracetamol	−2.4	3	2.383; 2.264; 2.014	GLU539: (O) OE2; TRP531: (H) HE1; GLU539: (O) OE1	H; O; H
Morphine	−1.0	5	2.471; 2.249; 2.025; 1.989; 1.974	ARG297: (H) HE; ASN556: (O) OD1; ARG297: (H) HH21; ARG297: (H) HH21; ARG297: (H) HH22	(O) O2; (H) H38; (O) O21; (O) O2; (O) O3
2-[(3-Methylbutoxy)carbonyl] benzoic acid	−2.9	3	2.115; 2.065; 1.774	HID228: (H) HD1; LYS 543: (H) HZ1; LYS 543: (H) HZ1	(O) O8; (O) OS2; (O) O13
1-(2-Hydroxyphenyl)-4-methylpentan-1-one	−2.4	2	2.085; 1.726	TRP531: (H) HE1; ASP348: (O) OD1	(O) O7; H
3-Methylbutyl benzoate	−2.1	1	1.898	THR547: (H) HG1	O
4-Methylpentyl benzoate	−2.1	2	2.139; 2.033	LYS543: (H) HZ2; THR547: (H) HG1	(O) O35; O
2-(5-Methylhexyl) benzoic acid	−1.3	1	2.156	TRP531: (H) HE1	O
3-(Iminomethyl)-2,4-dimethylphenol	−0.4	1	2.171	ASN546: (H) HD21	O

Glide score, number of H-bond interactions, distance of H-bond interaction, and involved protein atom and ligand atom in interaction of isolated and standard drugs with COX2 protein obtained from docking studies.