In Silico and Pharmokinetic (Adme) Analysis for Selective Inhibitors of Tubulin as Potential Cure for Cancer
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Date
2010
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Abstract
Microtubules are extremely
important in the process of mitosis, during
which the duplicated chromosomes of a cell
are separated into two identical sets before
cleavage of the cell into two daughter cells.
Their importance in mitosis and cell division
makes microtubules an important target
tor anticanccr drugs. y\ new class of
simple synthetic antimitotic compounds
based on 2-aroyliridolcs was drawn using
MAESTRO and CHEMSKF/rCl!. flic
crystal structure of TUBULIN was used as a
target structure. It was obtained from RCSB
Protein Data Bank with the PDB ID; IZ2B.
High Throughput Virtual Screening, and
Induced Fit Docking studies were carried
out using GLIDE. Docking stuH>es was also
carried out using GOLD. Interactions were
noted for both ligand and synthetic
compounds with the target protein. Energy
values, GLIDE and GOLD scores were^PNIE studies were carried out
'■ "To’rTnose compounds and its activity was
predicted using PASS prediction. Based on
this, 3-Benzyloxypheiiyl- (5-metlioxy-lpiiciiylsulfonyl-
1 U-2-indolyl)-inetliaiioi
was found to be potent inhibitor for tubulin.
We conclude, that 2-aroylindoies constitute
an interesting new class of antitubulin agents
with the potential to be clinically developed
for cancer treatment.