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Cancers
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Multi-Scale and Multi-Physics Models of the Transport of Therapeutic/Diagnostic Cancer...
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Multi-Scale and Multi-Physics Models of the Transport of Therapeutic/Diagnostic Cancer Agents

A special issue of Cancers (ISSN 2072-6694). This special issue belongs to the section "Methods and Technologies Development".

Deadline for manuscript submissions: closed (31 August 2023) | Viewed by 16073

Special Issue Editors

Prof. Dr. Michael C. Kolios

E-Mail Website
Guest Editor
Department of Physics, Ryerson University, Toronto, ON, Canada
Interests: drug delivery; thermal therapy; nanomedicine; theranostics; tumor microenvironment; therapeutic/diagnostic ultrasound
Dr. Farshad Moradi Kashkooli

E-Mail Website
Guest Editor
Department of Physics, Ryerson University, Toronto, ON M5B 2K3, Canada
Interests: transport phenomena in tissue scale; drug delivery simulations; nanomedicine; image-based cancer modeling
Special Issues, Collections and Topics in MDPI journals

Special Issue Information

Dear Colleagues,

Given several transport processes involved in the delivery of therapeutic/diagnostic cancer agents and the complexity of the tumor microenvironment, sophisticated mathematical/computational modeling can be used to study the limitations of these approaches in treating/diagnosing cancer. Recently, multi-physics and multi-scale models have been applied to aid in the development of therapeutic/diagnostic agent delivery approaches. A wide range of mathematical models have been developed to mimic in vitro/in vivo/human biological and physiological environments and to simulate these agents’ behaviors in these environments. Computational models combined concepts and ideas from various disciplines, including pharmacokinetics, pharmacodynamics, fluid mechanics/dynamics, tissue mechanics, mass transport, heat transfer and biochemical processes. Multi-physics modeling allows for integrating information from various disciplines to inform the development of therapeutic/diagnostic agents. Delivery processes can be evaluated separately or by combining all stages, aiding in the identification of opportunities to maximize delivery outcomes and treatment effectiveness. This approach can reveal limitations in the transport and delivery mechanisms of the agents and can help guide the therapeutic/diagnostic agents’ development.

In this Special Issue, original research articles and reviews are invited. Topics covered include, but are not limited to, mathematical/computational modeling of delivery systems for theranostics, targeted delivery and nanomedicine more broadly. In general, this special issue aims to highlight the state-of-art research on multi-scale and multi-physics models in therapeutic/diagnostic agent development in cancer and demonstrate their potential clinical impact.

Potential topics include but are not limited to modeling of:

  • Therapeutic/diagnostic agents transport and delivery;
  • Conventional chemotherapy;
  • Nanomedicine;
  • Therapeutic approaches using external (magnetic, electric, light, laser, acoustic, etc.) and/or internal (pH, redox, hypoxia, etc.) stimuli for activating drug/nanoparticles;
  • Implantable drug delivery systems;
  • Transport phenomena of drug-loaded vehicles (including liposomes, micro/nano-bubbles, etc.);
  • Theranostics;
  • Delivery of radiopharmaceuticals, PET tracers, etc.;
  • Thermal-triggered drug release and delivery;
  • Pharmacokinetics/pharmacodynamics or physiologically-based pharmacokinetic in therapeutic/diagnostic agents’ transport.

We look forward to receiving your contributions.

Prof. Dr. Michael C. Kolios
Dr. Farshad Moradi Kashkooli
Guest Editors

Manuscript Submission Information

Manuscripts should be submitted online at www.mdpi.com by registering and logging in to this website. Once you are registered, click here to go to the submission form. Manuscripts can be submitted until the deadline. All submissions that pass pre-check are peer-reviewed. Accepted papers will be published continuously in the journal (as soon as accepted) and will be listed together on the special issue website. Research articles, review articles as well as communications are invited. For planned papers, a title and short abstract (about 100 words) can be sent to the Editorial Office for announcement on this website.

Submitted manuscripts should not have been published previously, nor be under consideration for publication elsewhere (except conference proceedings papers). All manuscripts are thoroughly refereed through a single-blind peer-review process. A guide for authors and other relevant information for submission of manuscripts is available on the Instructions for Authors page. Cancers is an international peer-reviewed open access semimonthly journal published by MDPI.

Please visit the Instructions for Authors page before submitting a manuscript. The Article Processing Charge (APC) for publication in this open access journal is 2900 CHF (Swiss Francs). Submitted papers should be well formatted and use good English. Authors may use MDPI's English editing service prior to publication or during author revisions.

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Further information on MDPI's Special Issue policies can be found here.

Published Papers (6 papers)

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Editorial

Jump to: Research

8 pages, 212 KiB  
Editorial
Multi-Scale and Multi-Physics Models of the Transport of Therapeutic/Diagnostic Cancer Agents
by Farshad Moradi Kashkooli and Michael C. Kolios
Cancers 2023, 15(24), 5850; https://doi.org/10.3390/cancers15245850 - 15 Dec 2023
Cited by 3 | Viewed by 1306
Abstract
The effectiveness of tumor treatment heavily relies on the successful delivery of anticancer drugs [...] Full article
(This article belongs to the Special Issue Multi-Scale and Multi-Physics Models of the Transport of Therapeutic/Diagnostic Cancer Agents)

Research

Jump to: Editorial

28 pages, 7549 KiB  
Article
Computational Multi-Scale Modeling of Drug Delivery into an Anti-Angiogenic Therapy-Treated Tumor
by Mahya Mohammadi, Mostafa Sefidgar, Cyrus Aghanajafi, Mohammad Kohandel and M. Soltani
Cancers 2023, 15(22), 5464; https://doi.org/10.3390/cancers15225464 - 17 Nov 2023
Cited by 2 | Viewed by 2320
Abstract
The present study develops a numerical model, which is the most complex one, in comparison to previous research to investigate drug delivery accompanied by the anti-angiogenesis effect. This paper simulates intravascular blood flow and interstitial fluid flow using a dynamic model. The model [...] Read more.
The present study develops a numerical model, which is the most complex one, in comparison to previous research to investigate drug delivery accompanied by the anti-angiogenesis effect. This paper simulates intravascular blood flow and interstitial fluid flow using a dynamic model. The model accounts for the non-Newtonian behavior of blood and incorporates the adaptation of the diameter of a heterogeneous microvascular network derived from modeling the evolution of endothelial cells toward a circular tumor sprouting from two-parent vessels, with and without imposing the inhibitory effect of angiostatin on a modified discrete angiogenesis model. The average solute exposure and its uniformity in solid tumors of different sizes are studied by numerically solving the convection-diffusion equation. Three different methodologies are considered for simulating anti-angiogenesis: modifying the capillary network, updating the transport properties, and considering both microvasculature and transport properties modifications. It is shown that anti-angiogenic therapy decreases drug wash-out in the periphery of the tumor. Results show the decisive role of microvascular structure, particularly its distribution, and interstitial transport properties modifications induced via vascular normalization on the quality of drug delivery, such that it is improved by 39% in uniformity by the second approach in R = 0.2 cm. Full article
(This article belongs to the Special Issue Multi-Scale and Multi-Physics Models of the Transport of Therapeutic/Diagnostic Cancer Agents)
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20 pages, 8116 KiB  
Article
Image-Based Modeling of Drug Delivery during Intraperitoneal Chemotherapy in a Heterogeneous Tumor Nodule
by Mohsen Rezaeian, Hamidreza Heidari, Kaamran Raahemifar and Madjid Soltani
Cancers 2023, 15(20), 5069; https://doi.org/10.3390/cancers15205069 - 20 Oct 2023
Viewed by 2044
Abstract
Intraperitoneal (IP) chemotherapy is a promising treatment approach for patients diagnosed with peritoneal carcinomatosis, allowing the direct delivery of therapeutic agents to the tumor site within the abdominal cavity. Nevertheless, limited drug penetration into the tumor remains a primary drawback of this method. [...] Read more.
Intraperitoneal (IP) chemotherapy is a promising treatment approach for patients diagnosed with peritoneal carcinomatosis, allowing the direct delivery of therapeutic agents to the tumor site within the abdominal cavity. Nevertheless, limited drug penetration into the tumor remains a primary drawback of this method. The process of delivering drugs to the tumor entails numerous complications, primarily stemming from the specific pathophysiology of the tumor. Investigating drug delivery during IP chemotherapy and studying the parameters affecting it are challenging due to the limitations of experimental studies. In contrast, mathematical modeling, with its capabilities such as enabling single-parameter studies, and cost and time efficiency, emerges as a potent tool for this purpose. In this study, we developed a numerical model to investigate IP chemotherapy by incorporating an actual image of a tumor with heterogeneous vasculature. The tumor’s geometry is reconstructed using image processing techniques. The model also incorporates drug binding and uptake by cancer cells. After 60 min of IP treatment with Doxorubicin, the area under the curve (AUC) of the average free drug concentration versus time curve, serving as an indicator of drug availability to the tumor, reached 295.18 mol·m−3·s−1. Additionally, the half-width parameter W1/2, which reflects drug penetration into the tumor, ranged from 0.11 to 0.14 mm. Furthermore, the treatment resulted in a fraction of killed cells reaching 20.4% by the end of the procedure. Analyzing the spatial distribution of interstitial fluid velocity, pressure, and drug concentration in the tumor revealed that the heterogeneous distribution of tumor vasculature influences the drug delivery process. Our findings underscore the significance of considering the specific vascular network of a tumor when modeling intraperitoneal chemotherapy. The proposed methodology holds promise for application in patient-specific studies. Full article
(This article belongs to the Special Issue Multi-Scale and Multi-Physics Models of the Transport of Therapeutic/Diagnostic Cancer Agents)
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18 pages, 6586 KiB  
Article
Multiphysics Modeling of Low-Intensity Pulsed Ultrasound Induced Chemotherapeutic Drug Release from the Surface of Gold Nanoparticles
by Tyler K. Hornsby, Farshad Moradi Kashkooli, Anshuman Jakhmola, Michael C. Kolios and Jahangir (Jahan) Tavakkoli
Cancers 2023, 15(2), 523; https://doi.org/10.3390/cancers15020523 - 14 Jan 2023
Cited by 22 | Viewed by 3299
Abstract
Currently, no numerical model for low-intensity pulsed ultrasound (LIPUS)-triggered anticancer drug release from gold nanoparticle (GNP) drug carriers exists in the literature. In this work, LIPUS-induced doxorubicin (DOX) release from GNPs was achieved in an ex vivo tissue model. Transmission electronic microscopy (TEM) [...] Read more.
Currently, no numerical model for low-intensity pulsed ultrasound (LIPUS)-triggered anticancer drug release from gold nanoparticle (GNP) drug carriers exists in the literature. In this work, LIPUS-induced doxorubicin (DOX) release from GNPs was achieved in an ex vivo tissue model. Transmission electronic microscopy (TEM) imaging was performed before and after LIPUS exposure, and significant aggregation of the GNPs was observed upon DOX release. Subsequently, GNP surface potential was determined before and after LIPUS-induced DOX release, using a Zetasizer. A numerical model was then created to predict GNP aggregation, and the subsequent DOX release, via combining a thermal field simulation by solving the bioheat transfer equation (in COMSOL) and the Derjaguin, Landau, Verwey, and Overbeek (DLVO) total interaction potential (in MATLAB). The DLVO model was applied to the colloidal DOX-loaded GNPs by summing the attractive van der Waals and electrostatic repulsion interaction potentials for any given GNP pair. DLVO total interaction potential was found before and after LIPUS exposure, and an energy barrier for aggregation was determined. The DLVO interaction potential peak amplitude was found to drop from 1.36 kBT to 0.24 kBT after LIPUS exposure, translating to an 82.4% decrease in peak amplitude value. It was concluded that the interaction potential energy threshold for GNP aggregation (and, as a result, DOX release) was equal to 0.24 kBT. Full article
(This article belongs to the Special Issue Multi-Scale and Multi-Physics Models of the Transport of Therapeutic/Diagnostic Cancer Agents)
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19 pages, 3459 KiB  
Article
Multiscale Modelling of Nanoparticle Distribution in a Realistic Tumour Geometry Following Local Injection
by George Caddy, Justin Stebbing, Gareth Wakefield, Megan Adair and Xiao Yun Xu
Cancers 2022, 14(23), 5729; https://doi.org/10.3390/cancers14235729 - 22 Nov 2022
Cited by 4 | Viewed by 2517
Abstract
Radiosensitizers have proven to be an effective method of improving radiotherapy outcomes, with the distribution of particles being a crucial element to delivering optimal treatment outcomes due to the short range of effect of these particles. Here we present a computational model for [...] Read more.
Radiosensitizers have proven to be an effective method of improving radiotherapy outcomes, with the distribution of particles being a crucial element to delivering optimal treatment outcomes due to the short range of effect of these particles. Here we present a computational model for the transport of nanoparticles within the tumour, whereby the fluid velocity and particle deposition are obtained and used as input into the convection-diffusion equation to calculate the spatio-temporal concentration of the nanoparticles. The effect of particle surface charge and injection locations on the distribution of nanoparticle concentration within the interstitial fluid and deposited onto cell surfaces is assessed. The computational results demonstrate that negatively charged particles can achieve a more uniform distribution throughout the tumour as compared to uncharged or positively charged particles, with particle volume within the fluid being 100% of tumour volume and deposited particle volume 44.5%. In addition, varying the injection location from the end to the middle of the tumour caused a reduction in particle volume of almost 20% for negatively charged particles. In conclusion, radiosensitizing particles should be negatively charged to maximise their spread and penetration within the tumour. Choosing an appropriate injection location can further improve the distribution of these particles. Full article
(This article belongs to the Special Issue Multi-Scale and Multi-Physics Models of the Transport of Therapeutic/Diagnostic Cancer Agents)
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32 pages, 12482 KiB  
Article
Convection-Enhanced Delivery of Antiangiogenic Drugs and Liposomal Cytotoxic Drugs to Heterogeneous Brain Tumor for Combination Therapy
by Ajay Bhandari, Kartikey Jaiswal, Anup Singh and Wenbo Zhan
Cancers 2022, 14(17), 4177; https://doi.org/10.3390/cancers14174177 - 29 Aug 2022
Cited by 13 | Viewed by 2943
Abstract
Although convection-enhanced delivery can successfully bypass the blood-brain barrier, its clinical performance remains disappointing. This is primarily attributed to the heterogeneous intratumoral environment, particularly the tumor microvasculature. This study investigates the combined convection-enhanced delivery of antiangiogenic drugs and liposomal cytotoxic drugs in a [...] Read more.
Although convection-enhanced delivery can successfully bypass the blood-brain barrier, its clinical performance remains disappointing. This is primarily attributed to the heterogeneous intratumoral environment, particularly the tumor microvasculature. This study investigates the combined convection-enhanced delivery of antiangiogenic drugs and liposomal cytotoxic drugs in a heterogeneous brain tumor environment using a transport-based mathematical model. The patient-specific 3D brain tumor geometry and the tumor’s heterogeneous tissue properties, including microvascular density, porosity and cell density, are extracted from dynamic contrast-enhanced magnetic resonance imaging data. Results show that antiangiogenic drugs can effectively reduce the tumor microvascular density. This change in tissue structure would inhibit the fluid loss from the blood to prevent drug concentration from dilution, and also reduce the drug loss by blood drainage. The comparisons between different dosing regimens demonstrate that the co-infusion of liposomal cytotoxic drugs and antiangiogenic drugs has the advantages of homogenizing drug distribution, increasing drug accumulation, and enlarging the volume where tumor cells can be effectively killed. The delivery outcomes are susceptible to the location of the infusion site. This combination treatment can be improved by infusing drugs at higher microvascular density sites. In contrast, infusion at a site with high cell density would lower the treatment effectiveness of the whole brain tumor. Results obtained from this study can deepen the understanding of this combination therapy and provide a reference for treatment design and optimization that can further improve survival and patient quality of life. Full article
(This article belongs to the Special Issue Multi-Scale and Multi-Physics Models of the Transport of Therapeutic/Diagnostic Cancer Agents)
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