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In Silico Investigation on the Molecular Behavior and Structural Stability of the Rosette Nanotubes as the Drug
Hanah Nasifa M Ali1, Arthur A Gonzales1
1Department of the Chemical Engineering, University of the Philippines Diliman, Quezon City 1101, Philippines.
Abstract:
Most anticancer drugs affect healthy cells in addition to cancer cells, causing severe side effects. Targeted delivery by nano-based drug delivery systems (NDDS) can reduce these severe side effects while maintaining therapeutic efficacy. This work introduced rosette nanotube (RNT) as a potential drug vehicle for paclitaxel (PTX) due to its self-assembling property, biocompatibility, amphiphilicity, and low toxicity. Molecular dynamics (MD) simulations aided with molecular mechanics Poisson Boltzmann surface area (MMPBSA) analysis are used here to investigate the molecular behavior and the loading energetics of each type of RNT (K1, xK1, and iEt-xK1) with PTX. Analysis showed that the most probable configuration of PTX is on either end of each RNT. The binding free energies (-117.74 to -69.29 kJ/mol) when PTX is closer to one end were stronger than when it is in the inner channel (-53.51 to -40.88 kJ/mol). The latter alludes to the encapsulation of the PTX by each RNT. Thus, loading is possible by encapsulation during the self-assembly process given the favorable estimated binding free energies. Based on the results, RNT has potential as a drug vehicle for PTX, which warrants further investigation.
Insights
Rosette nanotubes show potential as targeted drug delivery vehicles for paclitaxel, reducing side effects. Simulations confirm favorable binding energetics for paclitaxel encapsulation within these nanostructures.
Area of Science:
- Nanotechnology
- Materials Science
- Computational Chemistry
Background:
- Anticancer drugs often cause severe side effects due to non-specific targeting of healthy cells.
- Nano-based drug delivery systems (NDDS) offer a promising strategy to improve therapeutic efficacy and minimize toxicity.
- Rosette nanotubes (RNTs) possess advantageous properties like self-assembly, biocompatibility, and low toxicity, making them suitable for drug delivery applications.
Purpose of the Study:
- To investigate the potential of rosette nanotubes (RNTs) as drug delivery vehicles for paclitaxel (PTX).
- To explore the molecular behavior and loading energetics of PTX within different RNT structures (K1, xK1, iEt-xK1) using computational methods.
Main Methods:
- Molecular dynamics (MD) simulations were employed to model the interactions between PTX and RNTs.
- Molecular mechanics Poisson Boltzmann surface area (MMPBSA) analysis was used to calculate binding free energies.
- Different RNT types (K1, xK1, iEt-xK1) and PTX configurations were simulated.
Main Results:
- The most favorable binding configurations for PTX were found at the ends of the RNTs.
- Binding free energies were significantly stronger when PTX was located at the RNT ends (-117.74 to -69.29 kJ/mol) compared to the inner channel (-53.51 to -40.88 kJ/mol).
- These results suggest that PTX can be effectively encapsulated within RNTs during the self-assembly process.
Conclusions:
- Rosette nanotubes demonstrate significant potential as effective drug delivery vehicles for paclitaxel.
- The favorable binding energetics support the encapsulation of PTX within RNTs, indicating a viable loading mechanism.
- Further research is warranted to validate these computational findings and explore the in vivo application of RNT-based PTX delivery systems.
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