Polymeric nanoparticles have emerged as efficient carriers for anticancer drug delivery because they can improve the solubility of hydrophobic drugs and also can increase the bio-distribution of drugs throughout the bloodstream.

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The adsorption of the two anti-cancer drugs doxorubicin (Dox) and curcumin (Cur) and also the simultaneous loading of both drugs on the surface of the innovative inorganic nanostructure MXene/MOF-5 (Mxn-MOF) was investigated using the molecular dynamics (MD) simulation method. In order to study the loading process in presence of polymer, two chitosan and alginate polymers were adsorbed on the carrier, and then the loading of drugs was investigated. Descriptors such as van der Waals energy (vdw), radial distribution function (RDF), and mean square displacement (MSD) were utilized. The values of interaction energies and RDF for the studied systems show that the adsorption of drug molecules in systems containing polymer is better than in pristine ones. It was found that the type of adsorbed polymer on the Mxn-Mof nanostructure has a noticeable effect on the interaction energy between Cur and Dox drugs with the carrier. The obtained results confirmed that increasing the number of drug molecules affects the loading and adsorption process. The analyzes show that in the co-loading system, the most stable complex with an average binding energy of -662.75 kJ /mol belongs to the Mxn-MOF-Chi-Dox/Cur system. The investigation of the studied systems confirms that in the presence of chitosan polymer, the adsorption of drug molecules is stronger in comparison to alginate polymer. The results obtained from this study provide detailed information about the interaction of polymeric drug compounds and nanocarriers at the atomic level, which can be useful in the design of intelligent drug delivery systems.