Bioassay Directed Isolation and Biological Evaluation of Compounds Isolated from Rubus fairholmianus Gard.
Table 3
Docking score and H-bond interaction of ligands with BRCA1 protein (1T15).
Ligand
core
Number of H-bonds
Distance (Å)
Protein atom
Ligand atom
Doxorubicin
−4.82
5
2.449 2.418 2.470 2.203 2.013
SER 6: H (HG) LEU1657: (O) O ASN1678: (O) O PRO9: (O) O LYS1702: (H) HZ2
O H H H O
Letrazole
−4.18
2
2.109 2.056
GLY 1656, (H) H SER 6: H (HG)
N N
Cyclophosphamide
−3.38
3
2.172 1.944 1.753
GLY 1656, (H) H SER 6: H (HG) LYS1702: (H) HZ2
O O O
Tamoxifen
−2
1
2.004
SER 6: H (HG)
N
1-(2-Hydroxyphenyl)-4-methylpentan-1-one
−4.7
3
2.223 2.098 2.012
LYS1702: (H) HZ2 GLY 1656, (H) H SER 6: H (HG)
O O O
2-[(3-Methylbutoxy)carbonyl] benzoic acid
−3.86
5
2.257 2.142 2.070 1.916 1.709
SER 6: H (HG) GLY 1656, (H) H GLY 1656, (H) H SER 6: H (HG) LYS1702: (H) HZ2
O O O O O
4-Methylpentyl benzoate
−3.83
3
2.032 1.776 1.677
GLY 1656, (H) H SER 6: H (HG) LYS1702: (H) HZ2
O O O
2-(5-Methylhexyl) benzoic acid
−3.7
1
2.066
LEU1701: (H) H
O
3-(Iminomethyl)-2,4-dimethylphenol
−3.6
3
2.477 2.009 1.999
LYS1702: (H) HZ2 PRO9: (O) O LEU1701: (H) H
N H O
3-Methylbutyl benzoate
−3.4
1
1.947
LYS1702: (H) H
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 BRCA1 protein obtained from docking studies.
