Nanotechnology-based approaches for targeting and delivery of drugs via Hexakis (m-PE) macrocycles

Abstract Hexakis (m-phenylene ethynylene) (m-PE) macrocycles, with aromatic backbones and multiple hydrogen-bonding side chains, had a very high propensity to self-assemble via H-bond π–π stacking interactions form nanotubular structures defined inner pores. Such of rigid macrocycles is leading novel applications that enable the researchers explored mass transport in sub-nanometer scale. Herein, we performed density functional theory (DFT) calculations examine drug delivery performance hexakis dimer as carrier for doxorubicin (DOX) agent chloroform water solvents. Based on DFT results, it found adsorption DOX surface typically physisorption strength values − 115.14 83.37 kJ/mol outside inside complexes, respectively, so essence remains intact. The negative binding energies all complexes indicate stability molecule carrier's cavities. energy decomposition analysis (EDA) has also been shown dispersion interaction an essential role stabilizing drug-hexakis complexes. To further explore electronic properties dox, partial states (PDOS TDOS) are calculated. atom molecules (AIM) Becke (BS) methods analyzed provide view nature H-bonding obtained results studied formation driving force stabilization these structures, solvent more favorable than solution. Overall, our findings offer insightful information efficient utilization systems deliver anti-cancer drugs.