Virtual Screening and Molecular Descriptor Analysis on Dietary Phytochemicals Against Heat Shock Protein 90 Enzyme

Salam   Pradeep   Singh; Bolin   Kumar   Konwar

Abstract

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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