Improvement in coenzyme Q10 's delivery by nanoliposomes shielded stable with graphene oxide

چکیده مقاله

Herein, the molecular dynamics (MD) and well-tempered metadynamics (WT-MtD) simulations are applied to study the adsorption mechanism of coenzyme Q10 (CoQ10) on the lipid bilayer models shielded with graphene oxide (GOX). GOX is introduced on the surface of lipid layers (i.e., 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphoethanolamine (POPE) and glycerophospholipid 1-palmitoyl-2-oleoyl-sn-glycero-3- phosphocholine (POPC)) to enhance its adsorption capacity. It is found that the van der Waals interactions are the main forces contact in the formation of liposomes-GOX/CoQ10 complexes. The results of MD simulations show the higher ability of POPE-GOX for CoQ10 delivery with an interaction energy = −1168.87 vs −1137.12 kJ/mol. The number of contacts between the substrates and CoQ10 molecules increased over time, indicating increased interaction energies. The RDF of CoQ10 molecules around the POPE/POPC-GOX showed the highest probability of finding CoQ10 molecules at approximately 0.5 nm from the substrate surfaces. Based on the obtained results, it is evident that intermolecular HBs and π-π interactions play a significant role in expediting the interaction between CoQ10 molecules and GOX, ultimately leading in the formation of a stable complexes. In addition, the lower RMSD and RMSF values for the POPE-GOX/CoQ10 complex indicate a greater stability compared to the POPC-GOX/CoQ10 complex. The free energy values at the global minima for the POPE-GOX/CoQ10 and POPC-GOX/CoQ10 complexes are approximately −263.44 kJ/mol and 175.91 kJ/mol, respectively. The findings of this study are valuable for the development of stable nanosystems for delivering various biomolecules in biophysics, biomaterials, and biosensors, as well as for the design of new biomaterials.