Journal of Chemical and Pharmaceutical Research (ISSN : 0975-7384)

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Original Articles: 2015 Vol: 7 Issue: 1

Screening of plant-derived natural compounds as potent chemotherapeutic agents against breast cancer: An in silico approach


In present study, we aimed to investigate the chemotherapeutic potential of 27 dietary phytochemicals with the motive of developing in silico protocol against transcription factor- NF-κB; growth factor-EGF; antiapoptotic proteins-Bcl-2 and survivin; protein kinase-HER-2; cell cycle protein-cyclin D1 and metastasis proteins-5-LOX, COX2 and VEGF. 2-D structures of all phytochemicals were retrieved from PubChem Compound database and their subsequent conversion into 3-D structures was performed by using online software system CORINA. The X-ray crystallographic structure of proposed target proteins was extracted from RCSB Protein Data Bank. Molecular docking simulation study was carried out by using AutoDock Tools 4.0. The docking results revealed that quercetin (BE: -7.75 Kcal/mol; Ki: 385.26 nM) exhibited better binding interaction to NF-κB than its known inhibitors. Resveratrol (-7.11 Kcal/mole; 6.12 μM) was found to bind to EGF with tighter interaction than several reported EGF inhibitors. Quercetin (-7.86 Kcal/mole; 1.72 μM) and guggulsterone (-7.90 Kcal/mole; 1.62 μM) were best bound to Bcl-2 and Survivin respectively. Emodin (-7.60 Kcal/mole; 2.69 μM) was best docked with HER-2. Guggulsterone (-9.84 Kcal/mole; 60.76 nM) was further best bound to Cyclin D1. Moreover, dibenzoylmethane (- 8.05 Kcal/mole; 1.25 μM), guggulsterone (-11.15 Kcal/mole; 0.0067 μM) and Quercetin (-8.75 Kcal/mole; 0.3852 μM) showed very good binding interaction with 5-LOX, COX2 and NF-κB respectively. Our in silico findings have explored the chemopreventive potential of phytochemicals and further, being natural, they have minimal or null side effects on human body as compared to the synthesized anti-breast cancer agents and thus could be their promising alternatives.