Investigating the effect of porosity on the adsorption of doxorubicin by bio-MOF-11 using molecular dynamics simulation

Abstract

This study offered valuable insights into the effect of various porosity ratios on the adsorption efficiency and efficacy of bio-MOF-11 carrier in drug delivery applications. Using molecular dynamics simulation, the effect of porosity on the adsorption of doxorubicin by the bio-MOF-11 carrier was studied. The study investigates the various degrees of porosity, with particular emphasis on 1 %, 2 %, 3 %, and 5 %. The effect of porosity on the adsorption behavior of doxorubicin by bio-MOF-11 carrier was assessed by examining parameters, such as drug adsorption capacity, mean square displacement, diffusion coefficient (DC), and interaction energy (IE). The anticipated results indicate the potential drug delivery performance in the modeled MOF11 structure. The DC within the doxorubicin drug-MOF11 system converged to 78.86 nm2/ns numerically. Moreover, the inherent porosity of pristine MOF11 sample affected the drug transport capabilities of this MOF. This simulation demonstrated that when the porosity within MOF11 raised by 3%, the number of drug particles diffusing into MOF11 increased to 207. MOF11 sample, which was at its optimal state, may be used in several therapeutic processes in clinical cases.