Role of Computational Modeling in the Design and Development of Nanotechnology-based Drug Delivery Systems

Nanoparticle formulation development for drug delivery, a crucial aspect of nano-technology, encounters numerous challenges. These encompass selecting appropriate excipients, comprehending miscibility and solubility factors, ensuring efficient drug encapsulation and release, assessing stability, and facilitating drug transport in the bloodstream for accurate targeting and attachment. To address these intricate issues, a range of molecular computational models is utilized. These models include quantum mechanical simulations that handle the smallest particles and move through atomistic molecular dynamics for detailed molecular interactions, coarse-grained molecular dynamics (MD) for larger scale phenomena, and dissipative particle dynamics (DPD) for mesoscale modeling. Further scaling up, computational fluid dynamics (CFD) is used for fluidic behaviors, discrete element modeling for large particle systems, and both pharmacokinetic/pharmaco-dynamic (PK/PD) and physiologically based pharmacokinetic (PBPK) modeling for whole-body dynamics. These methodologies play a crucial role in elucidating the complex mechanisms involved in the development of nanoparticle formulations and are essential in the creation of varied organic and inorganic systems for drug delivery. This review primarily concentrates on these computational simulation models and their significance in the context of nanoparticle-based drug delivery systems.