Abstract
In this work, the effect of environment and additives on the self-assembly and delivery of doxorubicin (DOX) have been studied. A microfluidic system with better control over molecular interactions and high surface to volume ratio has superior performance in comparison to the bulk system. Moreover, carbon nanotube (CNT) and CNT-doped structures have a high surface area to incorporate the DOX molecules into a polymer and the presence of functional groups can influence the polymer–drug interactions. In this work, the interactions of DOX with both the polymeric complex and the nanotube structure have been investigated. For quantification of the interactions, H-bonding, gyration radius, root-mean-square deviation (RMSD), Gibbs free energy, radial distribution function (RDF), energy, and Solvent Accessible Surface Area (SASA) analyses have been performed. The most stable micelle–DOX interaction is attributed to the presence of BCN in the microfluidic system according to the gyration radius and RMSD. Meanwhile, for DOX-doped CNT interaction the phosphorus-doped CNT in the microfluidic system is more stable. The highest electrostatic interaction can be seen between polymeric micelles and DOX in the presence of BCN. For nanotube–drug interaction, phosphorus-doped carbon nanotubes in the microfluidic system have the largest electrostatic interaction with the DOX. RDF results show that in the microfluidic system, nanotube–DOX affinity is larger than that of nanotube–micelle.
Highlights
IntroductionDoxorubicin (DOX) is a chemotherapy drug for numerous cancers including breast, ovarian, bladder, and lung.[1,2] The structure is given in Fig. S1† (ref. 1)
The results show that for the micro uidic system, three out of four samples face the reduction in gyration radius, which is more promising in comparison with the results of the bulk system
DOX is observed at more than 1 nm apart from the carbon nanotube (CNT), while for the doped CNT, the DOX is closer to the nanotube, which is due to the functional groups incorporated in CNT
Summary
Doxorubicin (DOX) is a chemotherapy drug for numerous cancers including breast, ovarian, bladder, and lung.[1,2] The structure is given in Fig. S1† (ref. 1). Targeted drug-delivery can decrease unwanted damage to non-cancerous cells and make the most of the therapeutic responses of the drug.[3,4,5,6,7,8]. Synthetic and biodegradable polymers have been extensively used as a carrier for drugs, genes, and molecular imaging agents. Poly[lactic-co(glycolic acid)], PLGA, is reputed for its biocompatibility, nontoxicity, favorable degradation kinetics, and more importantly, it is a FDA-approved carrier. Hydrophobic and hydrophilic drugs, and amphiphilic anticancer drugs can be entrapped in PLGA nanoparticles using either the nanoprecipitation method or the emulsi cationsolvent-diffusion methods.[9] PEGylation of PLGA-based nanocarriers can help prolong their time in the blood circulation, and improve the drug payload, solubility, and kinetic stability
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