DOCKING SENYAWA BAHAN ALAM GOLONGAN FLAVONOID TERPRENILASI TERHADAP GLIOMA (GLI) MENGGUNAKAN PLANTS

ABSTRACT
This research was aimed to know the best affinity and the best
chemical conformation of anticancer compounds from natural product
prenylated flavonoids group using PLANTS®
docking methode. Evaluated
target was included the interaction energy and hydrogen bond. Docking
with PLANTS®
(Protein Ligand Ant System) was used to score calculation
with 10 conformation each ligand. Twenty three ligands and cyclopamine
as native ligand, which was in protein, got RMSD score 1,614. Each ligan
was docked in GLI1 with PDB code 2GLI using 2 methods, GLI1 contain
water and without water. PLANTS®
score for native ligand in first and
second method are -73,90 and -73,27 respectively. There were eight
ligands Artoindonesianin P, Artonol B, Isocyclomorusin, Cudraflavone C,
Norartocarpetin, Cycloartobiloxanthone, Kuwanon C, and Xanthohumol
showed PLANTS®
score that close to cyclopamine score but hydrogen
bond interaction difference from native ligan interaction. The presence of
water makes the PLANTS®
score different than without water. Glu175, and
Thr173 were residues on binding site that often interacted with several
ligands.