Heat Shock Protein (HSP 70) Atpase enzyme is neurological disorder enzyme present human brain cells. Quercetin (QU), Rutin (RU) and Hesperitin (HE) was taken as ligand for molecular docking with brain targets. Heat Shock Protein (HSP 70) Atpase whose crystallographic structures are available on the PDB database 2E1Q was used for the docking analysis using the Schrödinger Suite tool. The docking studies of the enzyme Heat Shock Protein (HSP 70) Atpase with two ligand quercetin, rutin and hesperitin reveals that these lead molecules can be used in drug development for brain attack. Phytochemical screening of alkaloid, steroid, triterpenoid, flavonoid, protein, amino acid, tannins, phenolics, glycosides, saponins, carbohydrates, volatile oils, fatty acids, emodins of phytoconstituents have been carried out.