A Computational approach for identification of Phytochemicals for targeting and optimizing the inhibitors of Heat shock proteins
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Pancreatic cancer is a class of disease characterized by uncontrolled cell growth that begins in the pancreas. Heat shock proteins (Hsps) are chaperone proteins that on inhibition can prove to be effective in pancreatic cancer treatment. In cancer cells, Hsp90 significantly displays a proliferative potential of the malignant cells, so the inhibition of the protein can prove to be valuable to combat pancreatic cancer. Computer Aided Drug Designing (CADD) was instrumental to find out the effective constituent among the 35 plant sources selected. The Phytochemicals used for the present study were Curcumin, Allicin, Pinene, Tetrahydrocannabinol, Astragalin, Arginine, Scopoletin, Baicalin, Stylopine, Carvacrol, Quercetin, Thymol, Guaiaretic acid, Coumarin, Chlorogenic acid, Taraxacin, Ascorbic acid, Protocatechuic acid, Withaferin A, Triptolide, Ursolic acid, Cucurbitane, Thymoquinone, D-Carvone, Eugenol, Ellagic acid, Lapachol, Genistein, Emodin, Chelidonine, Caffeine, Catechin, Geraniol, Myrcene and Niacin. The preliminary studies such as the Primary and Secondary structure analysis of the protein were carried out. Molecular property based on Lipinski rule of 5, bioactivity parameters as well as Protein-Ligand Dynamic interaction were analyzed to determine the drug likeness of the ligands with the protein 4L94. The results of the in silico docking analysis indicate the selection of natural compounds such as Cucurbitane, Myrcene and Pinene as they elicited significant binding interaction in inhibiting Heat shock proteins for targeting pancreatic cancer which was comparable with that of the standard drug Gemcitabine. Further in vivo studies may be carried out to prove the same.
Heat shock proteins, Molecular docking, Lipinski rule of 5, ProtParam, Pancreatic cancer.