Heat shock protein 70(HSP 70) is a potential anticancer target as it influences many signaling pathways. Structure based pharmacophore modeling was performed , followed by virtual screening from a library of diverse Phytochemicals to identify the potential inhibitors of HSP70, in specific ,to the substrate binding domain .Further validation of the hit compounds was done by Molecular docking and ADMET analysis in Discovery studio V4.0. Pharmacophore modeling resulted in the generation of 5 feature and 6 feature pharmacophore models that identified Eleutheroside E and calamistrin D as the lead binders to the substrate binding domain of HSP70 exhibiting best fit values and high binding energy . Also, both the compounds were non mutagenic, non carcinogenic, non hepatotoxic and showed good blood brain barrier penetration efficiency by ADMET analysis. Thus these Phytochemicals can be proposed for further in vitro and in vivo evaluation on the expression of HSP70.
Key words: HSP 70, Pharmacophore modeling, Virtual screening, Molecular Docking, Phytochemicals
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