Modelling of Intravascular Drug Delivery Using Nanocarriers

The use of nanocarriers (NCs) is emerging as one of the most promising biomedical approaches to modern intravascular drug delivery (IVDD) systems and diagnostic agents. NCs offer efficient and accurate means for the diverse biomedical fields, from the treatment of tumors to the active and controlled management of cardiovascular disease due to their design-based improved pharmacokinetics and biodistribution, decreased toxicities, and site-specific delivery of therapeutic agents. However, as it is generally the case for other novel biomedical technologies and devices, their development and preclinical assessment involve lengthy series of theoretical, computational, and, in particular, experimental design and validation studies. Currently, there is an increased effort to develop in silico tools for IVDD that can model each experimental stage and give credible results that can lead to establishing standardized methods for further in silico trials for testing the use of NCs. In this respect, a variety of multiscale models are currently being developed, validated, and exploited for addressing the necessary tests for preclinical approval of the NC materials and systems under development.

The development of intravascularly administered nanocarriers (NCs) poses a particularly promising and minimally invasive way for theragnostics of serious diseases such as cardiovascular disease (CVD) and cancer. NCs used in IVDD applications may be decorated with antibodies directed toward adhesion molecules of the diseased area of the endothelium such as intravascular cell adhesion molecule-1 (ICAM-1) and vascular cell adhesion molecule-1 (VCAM-1) in the case of CVD. In this way, NCs can remain on the endothelium and be exploited for imaging purposes (e.g., MRI of the diseased tissue) provided that they are magnetic or paramagnetic or otherwise infiltrate into the atherosclerotic tissue with additional decoration of antibodies for treatment. In the case of cancer-related applications, NCs may be decorated with antibodies targeting the tyrosine kinase active center thereby blocking extensively the inflammation progress. However, the experimental studies required for preclinical approval are usually a cost- and time-consuming procedure involving euthanizing a considerable number of animals.

This Research Topic aims to bring together recent advances made for developing a sustainable, multiscale, in silico framework for preclinical assessment of intravascular NCs, thereby facilitating cost- and time-effective biodistribution and toxicity evaluation that will be less reliant on animal testing. Therefore, the topic is focused on studies regarding modelling the multiple stages of IVDD trials, from computational modelling to testing the biodistribution, toxicity, and targetability studies concerning NCs and including studies focused on their NC design for optimal delivery.

The Research Topic invites articles from scientific fields pertinent to the development of in silico models addressing the several stages of IVDD and including Molecular Dynamics (MD) and Coarse-Grained (CG) biomolecular and nanomaterial modelling (including molecular docking and bio-nano-informatic approaches), Physiologically based Pharmacokinetics (PBPK), Computational Fluid-Particle Dynamics (CFPD), Quantitative Structure-Activity Relations (QSAR) and Tissue Mechanics (TM) modelling, covering the study of a wide range of NCs such as liposomal, inorganic, polymeric, etc. Optimal-by-design nanocarrier in silico studies are also invited, as used in IVDD, including theragnostics and other modern biomedical applications.

Submissions are welcome for the following article types: original research, review, mini-reviews, research protocol/method, opinion, and hypotheses.

Keywords: intravascular drug delivery, computational modelling, protein-nanoparticle interactions, theragnostics, intravascular nanocarriers

Important note: All contributions to this Research Topic must be within the scope of the section and journal to which they are submitted, as defined in their mission statements. Frontiers reserves the right to guide an out-of-scope manuscript to a more suitable section or journal at any stage of peer review.