Adsorption and encapsulation of the drug doxorubicin on covalent functionalized carbon nanotubes: A scrutinized study by using molecular dynamics simulation and quantum mechanics calculation
“…The results in Figure 7 prove that the crocetin drug molecule has the highest binding affinity with the lipid bilayer which is in accordance with QM calculations that showed the crocetin has strong dipole moment which facilitates penetration of drug through lipid bilayer. This result also obtained in other studied where drugs with higher dipole moment have more tendency to encapsulate in drug carriers [ 75 ]. Figure 9 The force-displacement profile of drug molecules during translocation from lipid bilayer.…”
“…The results in Figure 7 prove that the crocetin drug molecule has the highest binding affinity with the lipid bilayer which is in accordance with QM calculations that showed the crocetin has strong dipole moment which facilitates penetration of drug through lipid bilayer. This result also obtained in other studied where drugs with higher dipole moment have more tendency to encapsulate in drug carriers [ 75 ]. Figure 9 The force-displacement profile of drug molecules during translocation from lipid bilayer.…”
“…Although some molecular dynamics (MD) studies upon DOX/SWCNT systems were already performed [ 50 , 51 , 52 , 53 , 54 , 55 ], to the best of our knowledge, this is the first one that takes in consideration even a DOX/MWCNT system and, in particular, the use of opportunely reduced systems which reflects the actual diameter of the CNTs employed for the reported experiments and the CNT/PPGP/DOX ratios obtained from the experimentally observed weight percentages. So, we built four supramolecular systems named SSy1–4 corresponding to the complexes SWCNT/PPGP s /DOX, SWCNT/PPGP c /DOX, and MWCNT/PPGP s /DOX, MWCNT/PPGP c /DOX, respectively, and submitted each of them to 100 ns MD simulations.…”
A recently reported functionalization of single and multi-walled carbon nanotubes, based on a cycloaddition reaction between carbon nanotubes and a pyrrole derived compound, was exploited for the formation of a doxorubicin (DOX) stacked drug delivery system. The obtained supramolecular nano-conveyors were characterized by wide-angle X-ray diffraction (WAXD), thermogravimetric analysis (TGA), high-resolution transmission electron microscopy (HR-TEM), and Fourier transform infrared (FT-IR) spectroscopy. The supramolecular interactions were studied by molecular dynamics simulations and by monitoring the emission and the absorption spectra of DOX. Biological studies revealed that two of the synthesized nano-vectors are effectively able to get the drug into the studied cell lines and also to enhance the cell mortality of DOX at a much lower effective dose. This work reports the facile functionalization of carbon nanotubes exploiting the “pyrrole methodology” for the development of novel technological carbon-based drug delivery systems.
“…Alongside DFT, molecular dynamics (MD) simulation is a powerful computational method that can analyze the interactions between species in a system in atomistic level and reveals problems that are not observable experimentally (Antuek et al 2003;Sambasivam et al 2016). However, a recourse to MD simulation was needed to evaluate the interaction of drug and AgNP to predict the affinity sites of the drug to interact, which is a useful concept in designing effective combination for drug delivery purposes (Yousefpour et al 2018;Kordzadeh et al 2019).…”
Silver nanoparticles have a great potential in a broad range of applications such as drug-delivery carriers because of their antiviral and antibacterial properties. In this study, the coating properties of silver nanoparticle (size range of 1.6 nm) with three common anti-malarial drugs, Artemisinin, Artemether, and Artesunate have been studied by using the quantum mechanical and classical atomistic molecular dynamics simulation in order to use as the drug delivery to treat malaria and COVID-19 diseases. The optimized structure, frequencies, charge distribution, and the electrostatic potential maps of the three drug molecules were simulated by using the density functional theory (DFT) at the B3LYP/6-311++g(d,p) level of theory. Then, molecular dynamics simulation was used to study the coating of AgNP with each of these drugs. The affinity of interaction was obtained as Artesunate > Artemether > Artemisinin which is in agreement with the DFT results on the adsorption of drugs on the Ag(111) slab.
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