Status : Verified
| Personal Name | Ali, Hanah Nasifa M. |
|---|---|
| Resource Title | In silico investigation on the loading mechanisms of rosette nanotubes as the drug vehicle for doxorubicin and paclitaxel molecules |
| Date Issued | June 2022 |
| Abstract | In this study, Rosette Nanotube (RNT) will be introduced as an application for the drug delivery system of DOX and PTX. RNT will be promising for delivery of anti-cancer drugs due to its exceptional properties which are self-assembled, biocompatible, amphiphilic, and low toxicity. The objective of this study is to investigate the molecular dynamics of RNT with DOX and PTX using computational methods such as molecular dynamics (MD) simulation and Molecular Mechanics Poisson-Boltzmann Surface Area (MMPBSA) analysis.Based on the computational analyses, most complex systems were more stable at 310 K than at 360K. RDF analysis showed that each drug was more frequent on either end of each RNT. Moreover, the binding free energies (-31.63 to -13.14 kcal/mol) when the drug molecule has attached to one end were stronger than the binding free energies (-16.27 to -6.81 kcal/mol) when the drug molecule was vertically contained inside the channel of each RNT. Therefore, the most probable way of loading each drug molecule is by loading them to one end of each type of RNT. Loading each drug molecule inside the channel of each type of RNT is also possible by encapsulation during the self- assembly process due to the negative binding free energies obtained when each drug molecule has remained inside the channel. iEt-xK1 is not ideal for DOX due to the steric repulsion occurred on the iEt-xK1. Whereas, K1 is not ideal for PTX because of the repulsion occurred due to the overlapping PTX atoms in the inner channel that has caused the cloud of atoms to repel from one another due to tightness. |
| Degree Course | MS Chemical Engineering |
| Language | English |
| Keyword | rosette nanotube; Paclitaxel; nano-based drug delivery system; molecular dynamics |
| Material Type | Thesis/Dissertation |
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