BioMed Research International

Research Article

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

Table 4

Docking score and H-bond interaction of ligands with BRCA2 protein (3EU7).
Ligand scoreNumber of
H-bonds		Distance
(Å)		Protein atomLigand atom
Doxorubicin−11.142.043
1.994
1.921
1.926
1.843		LYS1062: (H) HZ3
ASP1122: (O) OD1
ASP1125: (H) H
ASP1125: (O) OD2
ASP1122: (O) OD1		O
H
O
H
H
Tamoxifen−5.922.125
2.022		ASP1122: (O) OD2
ASP1122: (O) OD2		H
H
Letrazole−3.022.179
2.185		VAL969: (H) H
HID1061: (H) HD1		N
N
Cyclophosphamide−3.222.211
1.923		LYS1062: (H) HZ3
GLU1018: (H) H		O
O
Paclitaxel−2.942.429
1.933
1.819
1.408		LYS1062: (H) HZ3
LYS1062: (H) HZ3
GLY971: (O) O
HID1061: (O) O		O
O
H
H
1-(2-Hydroxyphenyl)-4-methylpentan-1-one−4.532.382
2.287
1.850		GLY1166: (H) H
ALA874: (H) H
ALA874: (O) O		O
O
H
4-Methylpentyl benzoate−3.822.149
2.215		ALA1063: (H) H
LYS1062: (H) HZ2		O
O
2-[(3-Methylbutoxy)carbonyl] benzoic acid−3.1————
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 BRCA2 protein obtained from docking studies.