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Molecular Docking on Coumarins as Steroidal Sulfatase Inhibitors in the Treatment of Breast Cancer
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| Author:
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MURALI MUTHUSAMY, GIRIDHARAN V, ANJANA G V, SRIMATHI R
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| Abstract:
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Breast cancer is the second most advanced form of cancer. The reasons of cancer deaths in women around the world. Hormonal therapy is gaining interest with the development of aromatase and steroidal sulfatase inhibitors. Coumarins are group of heterocyclic compounds with benzene fused with a pyrone ring system. It is found to show anticancer potential with minimum side effects based on the ring substitution. To understand the binding efficiency of twenty selected coumarin analogs against steroidal sulfatase, molecular docking analysis were performed and the interactions interpreted. It is identified that Compound 19c is found to show the highest binding energy of -8.4 kcal/mol with the functional group substitution ,Nā-hydroxy-N-[(E)-3-(3-phenoxy.phenyl)prop-2-enyl].,acetamide is an abbreviation for acetamide and compound. 7c shows the least binding energy of -5.61kcal/mol with the functional group substitution of ā2-oxo.-2H-1-benzopyran,-3-carboxylic.acid.The .major interactions observed were His290, Thr291, Lys368 and His346.
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| Keyword:
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Breast cancer, steroidal sulfatase, coumarin and molecular docking.
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| EOI:
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-
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| DOI:
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https://doi.org/10.31838/ijpr/2021.13.02.425
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| Download:
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