Elucidating the Drug Delivery Mechanism in Porous Antibody Implants Using Molecular Simulations and Graph Theory.

Drug delivery systems (DDSs) are utilized in the treatment of diseases by controlling the release rate of antibodies in a targeted location. One such form of DDSs is biodegradable polymer-based implants to circumvent traditional treatment processes such as antibody injections. In diseases such as macular degeneration, intravitreal injections are administered weekly/biweekly. These injections are painful for patients and prove to be inconvenient for obtaining transportation to and from appointments, as macular degeneration may cause partial blindness. In order to address this challenge, previous efforts have been made to create a biodegradable ocular DDS to administer antibody dosages over longer periods of time. In this work, a computational framework was developed to investigate the fundamental behavior and translocation of antibody agents through a porous membrane by employing molecular dynamics simulations and graph theory. Through this analysis, the results demonstrate that the release behavior of antibodies is highly correlated to the composition and geometric features of the pore network within the membrane. The computational models developed in this work provide insight into the design of long-term DDSs and can pave the way for future experiments that aim to improve the efficiency of polymer-based drug delivery systems.