Content:

I Bioactive compounds

II Mechanism

III Docking process and result

IV References
I. Bioactive compound
a substance found in the cell walls of certain
Sargassum Fusiforme

Fucoidan 4-8%

Polysaccharides sulfate
II. Mechanism for Breast cancer treatment
Result:
 receptor = 2CFV.pdbqt
 ligand = Fucoidan.pdbqt

 center_x = -6.277
 center_y = 28.358
 center_z = -14.438
Grid box and grid center modification
 size_x = 126
 size_y = 126
 size_z = 126

 exhaustiveness = 200

 out = output.pdbqt
Result:
 mode | affinity | dist from best mode
 |(kcal/mol)| rmsd l.b.| rmsd u.b.
 -----+------------+----------+----------
 1 -6.4 0.000 0.000
 2 -6.3 35.129 37.370
 3 -6.3 33.928 36.401
 4 -6.2 34.228 36.120
 5 -6.2 34.816 36.835
 6 -6.2 34.213 36.394
 7 -6.1 34.834 36.940
 8 -6.0 32.756 35.156
 9 -6.0 34.226 36.463
Result:
Hydrogen bond
- LYS1068
Hydrophobic interaction
-ASP1122
-ASN1118
-ARG1125
- -SP1092
-GLN1087
IV. References:
 http://www.plosone.org/article/info%3Adoi%2F10.1371
%2Fjournal.pone.0027441
 http://www.mdpi.com/1660-3397/9/10/2106/htm
 http://www.ncbi.nlm.nih.gov/pmc/articles/PMC2830975
/figure/F1/
 Important Determinants for Fucoidan Bioactivity: A Critical
Review of Structure-Function Relations and Extraction
Methods for Fucose-Containing Sulfated Polysaccharides
from Brown Seaweeds *Marcel Tutor Ale , Jørn D.
Mikkelsen and Anne S. Meyer *