Sade Lamidi's Research Blog

The goal of this research is to experimentally test the necessary characteristics of condensate-based anti-cancer therapeutic drug delivery systems. In doing so, experimentally- we will synthesize dyes and mix them into condensates containing fibers. We will observe binding properties of the dyes and correlate those properties with the strength of interactions with the amyloid fibers. Fluorescent light emission will be the guiding parameter representing the reactive oxygen species. Computationally, structural modifications will be made to the dye based on binding efficiency and conformation of the dyes when interacting with the fibers. The new dye candidates will be tested. The targeted fibers are hydrophobic, so we will be increasing the conjugation of the dye which in return will increase the hydrophobicity allowing for better interaction between the dye and fibers. This experimental analysis and computational results will be interchangeable, allowing for the application of computational lessons to experiments. Our end goal will be to produce reactive oxygen species by generating novel high efficiency photosensitizers, which will be killing cancer cells and activating the prodrug.  

Figure 1-synthetic drugs/dyes to be used experimentally  a.TPPM, b.TTPM. 1b. Synthetic scheme  

Computational Methods  



Figure 2- (Wang et al., 2019) (a) Emission spectra of TPPM in THF/water mixed solution with different water fractions. (b) Plot of relative emission intensity (I/I0) of TPPM vs water fractions in THF/water mixed solution. (c) Emission spectra of TTPM in THF/water mixed solution with different water fractions. (d) Plot of relative emission intensity (I/I0) of TTPM vs water fractions in THF/water mixed solution. 

Figure 3, a. angle 1 

Figure 3b. angle 2 

Figure 4

5/30/2024

After evaluation of angles 1 and 2, it is important to include angle three binding the two phenyl rings, out of plane with the remainder of the molecule. Because this portion of the molecule is out of plane it requires a relaxed torsional scan.

Citations

Zhuang, W., Yang, L., Ma, B., Kong, Q., Li, G., Wang, Y., & Ben Zhong Tang. (2019). Multifunctional Two-Photon AIE Luminogens for Highly Mitochondria-Specific Bioimaging and Efficient Photodynamic Therapy. ACS Applied Materials & Interfaces, 11(23), 20715–20724. https://doi.org/10.1021/acsami.9b04813