BioMed Research International

Research Article

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

Table 5

Docking score and H-bond interaction of ligands with COX1 protein (1EQH).
Ligand scoreNumber of
H-bonds		Distance
(Å)		Protein atomLigand atom
Indomethacin−6.6732.230
2.271
1.986		ARG 374: (H) HH22
ARG 374: (H) HH21
ARG 374: (H) HE		O
O
O
Aspirin−5.6552.066
2.043
2.199
1.857
1.781		ARG 374: (H) HH22
ASN 375: (H) H
ARG 374: (H) HE
ARG 374: (H) HH12
ARG 374: (H) HH21		O
O
O
O
O
Diclofenac−3.7732.238
2.017
1.824		ARG 374: (H) HH22
ASN 375: (H) H
ARG 374: (H) HH22		O
O
O
Paracetamol−3.4122.139
1.936		ARG 374: (H) HH21
GLY225: (O) O		O
H
Morphine−3.3611.984ARG 374: (H) HH22O
1-(2-Hydroxyphenyl)-4-methylpentan-1-one−5.2821.964
1.734		ASN 375: (H) H
ASN 375: (O) O		O
H
2-[(3-Methylbutoxy)carbonyl] benzoic acid−4.432.106
1.896
1.979		ARG 374: (H) HH21
ARG 374: (H) HH12
ASN 375: (H) H		O
O
O
2-(5-Methylhexyl) benzoic acid−3.4312.044ASN 375: (H) HO
3-(Iminomethyl)-2,4-dimethylphenol−3.2322.226
1.700		ASN 375: (H) H
ASN 375: (O) O		O
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 COX1 protein obtained from docking studies.