Status : Verified
| Personal Name | Ali, Hanah Nasifa M. |
|---|---|
| Resource Title | Multi-Scale Modeling of Self-Assembled Rosette Nanotubes as Drug Vehicles for Anti-Cancer Drugs |
| Date Issued | 6 July 2025 |
| Abstract | Anti-cancer drugs non-selectively interact with healthy cells apart from the target cells, which causes severe side effects suffered by cancer patients. Two of the existing nanocarriers that are widely studied are liposome-based and carbon-based. However, liposomal formulations, which are already available in the market, have only limitedly improved the overall survival of the treated patients (Gabizon et al., 2016; Moosavian et al., 2021). While carbon nanotubes reportedly persist in the organs for several weeks, which causes long-term toxicity (Liang et al., 2020;W. Chen et al., 2023 ). In this study, Rosette Nanotubes (RNTs) are introduced as the drug vehicles for anti-cancer drugs. RNTs such as K1, xK1, and iEt-xK1 are potential as anti-cancer drug vehicles with their self-assembling, biocompatible, amphiphilic, and low toxicity properties. Chlorambucil (CBL), Camptothecin (CPT), Doxorubicin (DOX), Flutamide (FLU), and Paclitaxel (PTX) molecules are selected for this study and are widely known anti-cancer drug molecules used to treat various kinds of cancers, including lung, breast, prostrate, leukemia, and lymphomas. This study comprises three phases: 1) molecular and thermodynamic stability of each drug with each RNT, 2) self-assembly pathways of each RNT for encapsulation, and 3) release mechanisms of each drug from each RNT. Molecular dynamics (MD) simulations and energetic analysis using the three-dimensional reference interaction site model (3DRISM) are used to investigate the molecular and thermodynamic stability of each RNT as drug carriers for the selected drugs. This investigation involved detailed stability, interactions, structural, and energetics analyses of the complexes. The potential for encapsulation of these drugs by RNTs was also explored by simulating and calculating the energetic analysis of the proposed self-assembly pathways of RNT motifs with the drug molecules. The mechanisms involved in the release of drug molecules from RNTs were also |
| Degree Course | PhD in Chemical Engineering |
| Language | English |
| Keyword | Molecular Dynamics; Drug Delivery Vehicles; Nanocarriers; Drug Release |
| Material Type | Thesis/Dissertation |
Preliminary Pages
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Category : P - Author wishes to publish the work personally.
Access Permission : Limited Access