<i>In‐Silico</i> Nanomedical Exploration of Mefloquine Drug Transport Using Pegylated Graphene Oxide Nanocarrier

Abstract This study investigates the in‐silico transport of mefloquine (MQ) by using graphene oxide (GO) and polyethylene glycol (PEG)‐functionalized GO nanocarriers. Density functional theory (DFT) calculations are performed to explore the molecular interactions, electronic properties, thermodynamics, and release kinetics of MQ‐GO and MQ‐GO/PEG complexes across different phases and environmental conditions. Results indicate a strong affinity between MQ and both types of nanocarriers, with the adsorption energies ranging from −59.14 to −143.16 kcal mol −1 , particularly in acidic environments. This suggests a potential for targeted drug delivery in acidic tumor micro‐environments. The incorporation of PEG, enhances stability and compatibility across phases, with chi interaction parameters of between 1.36 and 28.47, and the energy of mixture values, ranging from 0.80 to 16.86 kcal mol −1 . The release time of MQ from the nanocarriers, varies significantly, depending on the adsorption energy, and ranges from 2.03 × 10 30 to 6.98 × 10 91 milliseconds across different phases, highlighting the need for further optimization of the drug delivery systems. The findings of this study provide valuable insights into the design and development of novel nanomedicines, based on MQ and GO nanocarriers, with implications for malaria treatments.