Computational modeling for the design and development of nano based drug delivery systems

The nanoparticle delivery system is one of the promising nanotechnology applications for efficient drug delivery to the targeted site. However, the selection of lead excipient, prognostication of miscibility/solubility parameters, drug loading capability, drug release rate, stability prediction, and the transportation of nanoparticles through a complex network of blood vessels, drug-target recognition, and binding are some of the crucial aspects for nanoparticle formulation development. The use of molecular computational models, such as computational fluid dynamic (CFD) simulations, dissipative particle dynamics (DPD) simulations, coarse-grained (CG) molecular dynamics (MD) modeling, quantum mechanical methods of simulation, atomistic molecular dynamics, quantitative structure–activity relationships (QSAR), discrete element modeling, pharmacokinetic/pharmacodynamic modeling (PK/PD), and physiologically based pharmacokinetic (PBPK) modeling, aids in comprehending the complex phenomena involved in the development of nanoparticle formulation. The current review focuses on the computational simulation modeling tools used to develop nanoparticle formulations and their relevance in designing diverse organic and inorganic nanoplatforms used in drug delivery.