Cancer is a disease involving unregulated cell growth and grows uncontrollably forming malignant tumors, and
invades nearby parts of the body. There are over 200 different known cancers that afflict humans. The chances of surviving
this disease vary by the type and location. In 2007, cancer caused about 13% of all human deaths worldwide (7.9 million).
In addition, various dietary phytochemicals having anticancer activity have been reported by certain in vivo and in
vitro studies. The present work focus on the molecular docking simulation studies of a set of 32 dietary phytochemicals
present in fruits, vegetables, legumes, whole grains and nuts reported of having anticancer property against Heat shock
protein 90 (Hsp90). Hsp90 is an important promoter of oncogene addition and cancer cell survival. It is also secreted in
large quantity and found on the surface of cancer cells. The main objective of this work involves the molecular docking
simulation analysis and molecular descriptors analysis of the phytochemicals where the inhibitors showed competitive inhibition
with ATP at the high-affinity ATP-binding site of Hsp90 enzyme. Thus preventing the ATP binding which eventually
will block the function of this enzyme. Further, the docked analogues were screened for BioAssay activity at the
NCBI PubChem database revealing three of the docked phytochemicals possessing strong anti cancer property. Lastly,
these three phytochemicals were evaluated for ADME-Toxicity parameters.
Keywords: Hsp90, Cancer, ATP, Molecular docking, Molecular descriptors, Phytochemicals.
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