MOLECULAR INTERACTION OF NATURAL BIFLAVONOIDS, AS COMPETITIVE ANTAGONISTS, WITH AROMATASE RELATED TO BREAST CANCER: AN IN SILICO APPROACH
Journal Title: Mintage journal of pharmaceutical and medical sciences - Year 2016, Vol 5, Issue 8
Abstract
Objective: Understanding the mechanism of inhibition exerted on aromatase by natural compounds is essential since such compounds may be helpful as a source of efficacious therapeutic agents for the management of postmenopausal breast cancer in women. In the current research, the mode of inhibition and mechanism of interaction of biflavonoids isolated from medicinal plants with human aromatase (related to breast cancer) were evaluated. Material and methods: With the aid of in silico and computational experiments, fifteen natural biflavonoids were docked with aromatase and their docking poses, binding site and molecular interaction with the enzyme were studied. The modeled protein used in this study was also structurally assessed. Results: The results showed that the biflavonoids significantly interacted with the active site of the enzyme having optimum binding energy ranging from -11.7Kcal/mol to -9.5Kcal/mol compared to the standard anticancer drugs with binding energy values from -10.3Kcal/mol to -7.8Kcal/mol. The biflavonoids interacted with amino acid residues ARG-115, MET-374, LEU-132, GLY-439, PRO-429, ALA-438, PHE-430, LEU-372, ARG-375, THR-310, LEU-477, ARG-43 and ALA-306 at active site via hydrogen bond formation, hydrophobic and π-cloud establishment around aromatic amino acid residues as well as van der waal forces, hence competitively blocking oestrogen synthesis from androgen in breast cancerous cells thereby inhibiting cell proliferation; a helpful strategy for treating breast cancer among post-menopausal women. Conclusion: Overall, this study revealed that the biflavonoids are potent antagonists of aromatase, having better molecular interaction with the enzyme than present day drugs and could be a source of efficacious therapeutic agents in breast cancer treatment.
Authors and Affiliations
Ogunwa Tomisin Happy
Keywords
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