A Look at Receptor-Ligand Pairs for Active-Targeting Drug Delivery from Crystallographic and Molecular Dynamics Perspectives

Optimization of the systems for active-targeting drug delivery is a pending task in view of more directed transport of the active components to neoplastic cells. One of the ways to improved performance of the drug carriers is refinement of their molecular composition, size, and specific interactions with membrane receptors. Better understanding of the latter is possible through molecular-level investigation of the process of direction of the transporters to target proteins on the surface of cells. This involves unveiling the communication between these receptors and their native ligands, which can be used as vectors for targeting the drugs. The review summarizes the current knowledge on the structure, function, and ligand binding of several most common receptors, overexpressed on various types of cancer cells, and, hence, available as potential drug delivery targets. Then, the results from molecular modeling of these proteins and ligands with atomistic equilibrium molecular dynamics simulations are recapped. The digest illustrates that the computational outcome is a valuable source of microscopic information, that accurate computational methodology is available and well mastered, and that there is much room for future developments focused on even more extensive and realistic applications in the area of targeted drug delivery.