Numerical investigation of the heat flux frequency effect on the doxorubicin absorption by Bio MOF11 carrier: A molecular dynamics approach

Abstract

The present study investigated the effect of heat flux frequency on doxorubicin adsorption by bio MOF11 biocarrier using molecular dynamics simulation. This simulation examined the effect of several heat flux frequencies (0.001, 0.002, 0.005, and 0.010 1/fs) on the quantity of drug particles absorbed, mean square displacement (MSD), diffusion coefficient, and interaction energy. The present outputs of simulations predicted the structural stability of the modeled MOF-drug system in 300 K. Also, simulation outputs predicted by frequency optimization, the adsorption of target drug inside MOF11 maximized, and efficiency of this sample in actual clinical applications, such as drug delivery process increased. Numerically, the optimum value of frequency was estimated to be 0.005 1/fs. Using this heat setting, the interaction energy between MOF 11 and the doxorubicin drug increased to −929.05 kcal/mol, and the number of penetrated drug particles inside MOF11 converged to 207 atoms. The results reveal that the MSD parameter reached 64.82 Å2 after 100000-time steps. By increasing frequency to 0.005 fs−1, this increased to 78.05 Å2. By increasing MSD parameter, the drug diffusion process effectively occurred, and the diffusion coefficient increased from 67.29 to 82.47 nm2/ns. It is expected that the findings of present investigation guide the design of more efficient drug delivery platforms, enhance drug-carrier interactions, improve manufacturing processes, and aid in developing novel nanomaterials with enhanced adsorption properties for various applications.