Molecular Docking Study of alpha-Cyclodextrin With Psoralen: MDA-MB-231 Cancer Cell
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alpha-Cyclodextrin, Docking, MDA-MB-231 cancer cell, PatchDock, Psoralen
Abstract
Psoralen is an important bioactive component, isolated from the leaves of Ficus carica (Fig). Psoralen is proved to inhibit breast cancer cell growth and in tumor bearing mice the function of osteoblasts and osteoclasts is regulated. It is difficult to treat Triple-Negative Breast Cancer, a sub type of breast cancer. On treating Fig leaf extract, it is found that the leaf extract inhibits the proliferation of MDA-MB-231, which is a TNBC cell line, but not MCF10A cells, which is normal breast epithelial cell line. To increase the stability, solubility, volatility, it is beneficial to encapsulate natural products with α-Cyclodextrin (α-CD). Cyclodextrin constituted by 6 glucose units are termed as α-Cyclodextrin. Compared to host molecule guest: host inclusion complexes exhibit improved chemical or biological properties. Main aim of the study is interaction of Psoralen with α-CD and MDA-MB-231 Cancer cell with α-CD: Psoralen inclusion complex by molecular docking studies. 3D structures of Psoralen, α-CD and MDA-MB-231 cancer cell are obtained and docking is carried out using PatchDock server. Model which is highly favorable will have a high score. Energetically favorable and most probable structures of α-CD: Psoralen and MDA-MB-231 cancer cell: α-CD Psoralen inclusion complex has a score of 1762 and 6230 respectively.
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