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1.
Figure 2

Figure 2. Docking representations of Withanone.. From: Ashwagandha Derived Withanone Targets TPX2-Aurora A Complex: Computational and Experimental Evidence to its Anticancer Activity.

(A) Ligand docked into the receptor cavity (B) Docked Ligand inside the pocket of receptor mesh.

Abhinav Grover, et al. PLoS One. 2012;7(1):e30890.
2.
Figure 4

Figure 4. Interactions of docked withanone with flexible receptor.. From: Ashwagandha Derived Withanone Targets TPX2-Aurora A Complex: Computational and Experimental Evidence to its Anticancer Activity.

(A) The docked withanone forming intermolecular interactions (B) Withanone forming extensive H-bonds with the residues of flexible receptor.

Abhinav Grover, et al. PLoS One. 2012;7(1):e30890.
3.
Figure 3

Figure 3. Interactions of docked withanone with rigid Aurora A/TPX2 receptor.. From: Ashwagandha Derived Withanone Targets TPX2-Aurora A Complex: Computational and Experimental Evidence to its Anticancer Activity.

(A) H-Bond interactions of the docked ligand with the macromolecule residues (B) Docked withanone disrupting the crucial non-covalent interactions already present in the undocked protein (C) Withanone forming hydrophobic interactions with the receptor.

Abhinav Grover, et al. PLoS One. 2012;7(1):e30890.
4.
Figure 1

Figure 1. mRNA expression of Aurora A and TPX2 as analysed by RT-PCR is shown.. From: Ashwagandha Derived Withanone Targets TPX2-Aurora A Complex: Computational and Experimental Evidence to its Anticancer Activity.

Blood and fibroblasts represent the normal samples whereas the others are the cancer cell lines as indicated (A). Quantitation of the signals obtained by RT-PCR shown in B signified increase both in TPX2 and Aurora A in cancer cell lines.

Abhinav Grover, et al. PLoS One. 2012;7(1):e30890.
5.
Figure 5

Figure 5. Analysis of MD trajectories.. From: Ashwagandha Derived Withanone Targets TPX2-Aurora A Complex: Computational and Experimental Evidence to its Anticancer Activity.

(A) Plot of root mean square deviation (RMSD) of Cα of TPX2-Aurora A (protein) and TPX2/Aurora A /withanone (complex). RMSDs were calculated using the initial structures as templates. For protein (red) the reference is the PDB structure and for complex (blue) the reference is the initial docked structure. The trajectories were captured every 2.5 ps until the simulation time reached 6000 ps. (B) Plot of total energy of TPX2-Aurora A and TPX2/Aurora A/withanone (complex). The energy trajectories of both the protein (red) and the complex (blue) are stable over the entire length of simulation time with the energy of the complex always lower than that of the protein.

Abhinav Grover, et al. PLoS One. 2012;7(1):e30890.
6.
Figure 7

Figure 7. Expression analyses of Aurora A and TPX2 in control and overexpressing derivative cell lines.. From: Ashwagandha Derived Withanone Targets TPX2-Aurora A Complex: Computational and Experimental Evidence to its Anticancer Activity.

(A) Western blotting of Aurora A and TPX2 in control MCF 7 and its derivative overexpressing cells, quantitation of the signals is shown in (B). (C) Aurora A and TPX2 co-localization analysis in control and withanone-treated cells showing decrease in the number of cells with co-localization of the two proteins and the number of cells with disrupted mitotic spindle in withanone-treated cultures. (D) Western blotting of control and withanone-treated cells with anti-phospho histone H3 antibody showing decrease indicating the inactivation of Aurora A-TPX2 complex in withanone treated cells.

Abhinav Grover, et al. PLoS One. 2012;7(1):e30890.
7.
Figure 6

Figure 6. Expression analyses of Aurora A and TPX2 in control and withanone- treated human breast carcinoma (MCF 7) cells.. From: Ashwagandha Derived Withanone Targets TPX2-Aurora A Complex: Computational and Experimental Evidence to its Anticancer Activity.

(A) RT-PCR with gene specific primers and (B) Western blotting with specific antibodies. (C) Immunolocalization of TPX2 and Aurora A in control and withanone treated MCF 7 cells showing Aurora A (red), TPX2 (green) and co-localization of the two (yellow). (D) Representative high magnification images of TPX2 and Aurora A immunostaining showing normal and disrupted mitotic spindle in control and withanone treated cells, respectively.

Abhinav Grover, et al. PLoS One. 2012;7(1):e30890.

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