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Journal articles on the topic 'Computational Drug Delivery'

Author: Grafiati

Published: 2 June 2025

Last updated: 31 July 2025

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1

Haworth, Ian S. "Computational drug delivery." Advanced Drug Delivery Reviews 58, no. 12-13 (2006): 1271–73. http://dx.doi.org/10.1016/j.addr.2006.09.003.

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2

Munaf, Jiwani, Pathak Harsh, Rohit Mehul, K. Solanki Himanshu, and Sarkar Dipta. "Recent Approaches in Computational Drug Delivery System." Research & Review: Drugs and Drugs Development 2, no. 1 (2019): 1–10. https://doi.org/10.5281/zenodo.3378213.

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<em>Systematizing a state-of-the-art drug delivery (DD) system which can deliver Active Pharmaceutical Ingredient (API) in safe and efficacious way is a premium process which requires years of development. Computational Drug Delivery is a unique way which utilizes computer aided simulations of models based on the Computational Fluid Dynamics (CFD), Volume of Fluid (VOF) technique and Molecular Dynamics (MD) combined with medical imaging techniques such as Computerized Axial Tomography (CAT) Scan, Magnetic Resonance Imaging (MRI) and Ultrasound to simulate in vivo conditions for better understa

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3

Rajeswari, R., and R. Jothilakshmi. "Magnetic Nanoparticles as Drug Carriers: Review." Materials Science Forum 807 (November 2014): 1–12. http://dx.doi.org/10.4028/www.scientific.net/msf.807.1.

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Magnetic nanoparticles are made up of magnetic elements such as iron, nickel, cobalt and their oxides. Their unique physical and chemical properties, biocompatibility and their ability to be manipulated by external magnetic fields have made them as popular drug carriers in recent years. They offer various advantages such as ability to carry drugs to the desired areas in the body, and the ability to release the drugs in a controlled manner which in turn help in reducing side effects to other organs and in providing correct dosage of drugs. However, the complexity of the drug delivery system is

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Hubbard, M. E., M. Jove, P. M. Loadman, R. M. Phillips, C. J. Twelves, and S. W. Smye. "Drug delivery in a tumour cord model: a computational simulation." Royal Society Open Science 4, no. 5 (2017): 170014. http://dx.doi.org/10.1098/rsos.170014.

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The tumour vasculature and microenvironment is complex and heterogeneous, contributing to reduced delivery of cancer drugs to the tumour. We have developed an in silico model of drug transport in a tumour cord to explore the effect of different drug regimes over a 72 h period and how changes in pharmacokinetic parameters affect tumour exposure to the cytotoxic drug doxorubicin. We used the model to describe the radial and axial distribution of drug in the tumour cord as a function of changes in the transport rate across the cell membrane, blood vessel and intercellular permeability, flow rate,

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Passos, Agathoklis, Dimitris Tziafas, Aikaterini Mouza, and Spiros Paras. "Computational Modelling for Efficient Transdentinal Drug Delivery." Fluids 3, no. 1 (2017): 4. http://dx.doi.org/10.3390/fluids3010004.

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6

Liu, Yaling, Samar Shah, and Jifu Tan. "Computational Modeling of Nanoparticle Targeted Drug Delivery." Reviews in Nanoscience and Nanotechnology 1, no. 1 (2012): 66–83. http://dx.doi.org/10.1166/rnn.2012.1014.

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7

Scotti, Luciana, and Marcus Tullius Scotti. "ADME Properties in Drug Delivery." Pharmaceutics 17, no. 5 (2025): 617. https://doi.org/10.3390/pharmaceutics17050617.

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Adekoya, Oluwasegun Chijioke, Gbolahan Joseph Adekoya, Emmanuel Rotimi Sadiku, Yskandar Hamam, and Suprakas Sinha Ray. "Application of DFT Calculations in Designing Polymer-Based Drug Delivery Systems: An Overview." Pharmaceutics 14, no. 9 (2022): 1972. http://dx.doi.org/10.3390/pharmaceutics14091972.

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Drug delivery systems transfer medications to target locations throughout the body. These systems are often made up of biodegradable and bioabsorbable polymers acting as delivery components. The introduction of density functional theory (DFT) has tremendously aided the application of computational material science in the design and development of drug delivery materials. The use of DFT and other computational approaches avoids time-consuming empirical processes. Therefore, this review explored how the DFT computation may be utilized to explain some of the features of polymer-based drug deliver

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Alves, Patrícia Alencar, Luana Cristina Camargo, Gabriel Mendonça de Souza, Márcia Renata Mortari, and Mauricio Homem-de-Mello. "Computational Modeling of Pharmaceuticals with an Emphasis on Crossing the Blood–Brain Barrier." Pharmaceuticals 18, no. 2 (2025): 217. https://doi.org/10.3390/ph18020217.

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The discovery and development of new pharmaceutical drugs is a costly, time-consuming, and highly manual process, with significant challenges in ensuring drug bioavailability at target sites. Computational techniques are highly employed in drug design, particularly to predict the pharmacokinetic properties of molecules. One major kinetic challenge in central nervous system drug development is the permeation through the blood–brain barrier (BBB). Several different computational techniques are used to evaluate both BBB permeability and target delivery. Methods such as quantitative structure–acti

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10

Wang, Wei, Zhuyifan Ye, Hanlu Gao, and Defang Ouyang. "Computational pharmaceutics - A new paradigm of drug delivery." Journal of Controlled Release 338 (October 2021): 119–36. http://dx.doi.org/10.1016/j.jconrel.2021.08.030.

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11

Li, Youyong, and Tingjun Hou. "Computational Simulation of Drug Delivery at Molecular Level." Current Medicinal Chemistry 17, no. 36 (2010): 4482–91. http://dx.doi.org/10.2174/092986710794182935.

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12

Farr, Samuel. "Computational modelling of biomaterials for drug-delivery devices." European Journal of Surgical Oncology 43, no. 11 (2017): 2210. http://dx.doi.org/10.1016/j.ejso.2017.10.096.

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Farr, Samuel. "Computational modelling of biomaterials for drug-delivery devices." European Journal of Surgical Oncology 44 (March 2018): S9—S10. http://dx.doi.org/10.1016/j.ejso.2018.01.492.

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Wang, Peng, and William L. Olbricht. "Retro-Convection Enhanced Drug Delivery: A Computational Study." Annals of Biomedical Engineering 38, no. 8 (2010): 2512–19. http://dx.doi.org/10.1007/s10439-010-0022-6.

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15

Yu, Xiaojiao, Ian Trase, Muqing Ren, Kayla Duval, Xing Guo, and Zi Chen. "Design of Nanoparticle-Based Carriers for Targeted Drug Delivery." Journal of Nanomaterials 2016 (2016): 1–15. http://dx.doi.org/10.1155/2016/1087250.

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Nanoparticles have shown promise as both drug delivery vehicles and direct antitumor systems, but they must be properly designed in order to maximize efficacy. Computational modeling is often used both to design new nanoparticles and to better understand existing ones. Modeled processes include the release of drugs at the tumor site and the physical interaction between the nanoparticle and cancer cells. In this paper, we provide an overview of three different targeted drug delivery methods (passive targeting, active targeting, and physical targeting) and compare methods of action, advantages,

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Berry, D., V. Dhurva, M. Horner, R. Kroeger, S. Sett, and S. Stewart. "Computational analysis of drug-eluting stents, from deployment to drug delivery." Journal of Biomechanics 39 (January 2006): S640—S641. http://dx.doi.org/10.1016/s0021-9290(06)85670-8.

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Boyuklieva, Radka, Plamen Zagorchev, and Bissera Pilicheva. "Computational, In Vitro, and In Vivo Models for Nose-to-Brain Drug Delivery Studies." Biomedicines 11, no. 8 (2023): 2198. http://dx.doi.org/10.3390/biomedicines11082198.

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Direct nose-to-brain drug delivery offers the opportunity to treat central nervous system disorders more effectively due to the possibility of drug molecules reaching the brain without passing through the blood–brain barrier. Such a delivery route allows the desired anatomic site to be reached while ensuring drug effectiveness, minimizing side effects, and limiting drug losses and degradation. However, the absorption of intranasally administered entities is a complex process that considerably depends on the interplay between the characteristics of the drug delivery systems and the nasal mucosa

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A. Adams, Nikolaus. "From advanced aircraft design to drug delivery." Project Repository Journal 10, no. 1 (2021): 82–85. http://dx.doi.org/10.54050/prj10082085.

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From advanced aircraft design to drug delivery The ‘NANOSHOCK’ research project aims at providing computational methods for fundamental physical discovery to study shockwave-driven phenomena and exploit their technological potential. The main research question is how to manufacture shock interactions for innovative nanoscale processes. That includes the defined generation and control of shocks in complex environments such as living organisms to design drug-delivery techniques with high precision while minimising side effects. These goals are tackled by means of quantitative and predictive nume

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Jayaraman, Arthi, Christopher Price, Millicent O. Sullivan, and Kristi L. Kiick. "Collagen-Peptide-Based Drug Delivery Strategies." Technology & Innovation 21, no. 4 (2020): 1–20. http://dx.doi.org/10.21300/21.4.2020.9.

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Collagen-targeting strategies have proven to be an effective method for targeting drugs to pathological tissues for treatment of disease. The use of collagen-like peptides for controlling the assembly of drug delivery vehicles, as well as their integration into collagen-containing matrices, offers significant advantages for tuning the morphologies of assembled structures, their thermoresponsiveness, and the loading and release of both small-molecule and macro-molecular cargo. In this contribution, we summarize the design and development of collagen-peptide-based drug delivery systems introduce

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Chakravarty, Aranyak, Mahesh V. Panchagnula, Alladi Mohan, and Neelesh A. Patankar. "Pulmonary drug delivery and retention: A computational study to identify plausible parameters based on a coupled airway-mucus flow model." PLOS Computational Biology 18, no. 6 (2022): e1010143. http://dx.doi.org/10.1371/journal.pcbi.1010143.

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Pulmonary drug delivery systems rely on inhalation of drug-laden aerosols produced from aerosol generators such as inhalers, nebulizers etc. On deposition, the drug molecules diffuse in the mucus layer and are also subjected to mucociliary advection which transports the drugs away from the initial deposition site. The availability of the drug at a particular region of the lung is, thus, determined by a balance between these two phenomena. A mathematical analysis of drug deposition and retention in the lungs is developed through a coupled mathematical model of aerosol transport in air as well a

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Vishwajeet, Chatekar* Pallavi Sutar Shilpa Shinde Sourabh Bhosale Pranoti Patil. "Pharmacokinetic Modeling of Nanoemulsions in Systematic Drug Delivery." International Journal of Pharmaceutical Sciences 3, no. 1 (2025): 742–47. https://doi.org/10.5281/zenodo.14631442.

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Nanoemulsions, as versatile drug delivery systems, offer unique advantages in improving the bioavailability, stability, and controlled release of therapeutic agents. The pharmacokinetics of nanoemulsions involves complex interactions among their physicochemical properties, biological barriers, and drug release mechanisms. This review explores the principles, methodologies, and applications of pharmacokinetic modeling in understanding nanoemulsion-based drug delivery systems. By integrating experimental data with computational models, researchers can predict drug absorption, distribution, metab

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22

Gosecki, Mateusz, Malgorzata Urbaniak, Nuno Martinho, Monika Gosecka, and Mire Zloh. "Evaluation of Encapsulation Potential of Selected Star-Hyperbranched Polyglycidol Architectures: Predictive Molecular Dynamics Simulations and Experimental Validation." Molecules 28, no. 21 (2023): 7308. http://dx.doi.org/10.3390/molecules28217308.

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Polymers, including non-linear copolymers, have great potential in the development of drug delivery systems with many advantages, but the design requires optimizing polymer–drug interactions. Molecular dynamics (MD) simulations can provide insights into polymer–drug interactions for designing delivery systems, but mimicking formulation processes such as drying is often not included in in silico studies. This study demonstrates an MD approach to model drying of systems comprising either hydrophilic tinidazole or hydrophobic clotrimazole drugs with amphiphilic hyperbranched copolyethers. The sim

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23

Noor, A. M., Z. Zakaria, S. Johari, N. Sabani, Y. Wahab, and A. A. Manaf. "Numerical Simulation of Transdermal Iontophoretic Drug Delivery System." Journal of Physics: Conference Series 2071, no. 1 (2021): 012026. http://dx.doi.org/10.1088/1742-6596/2071/1/012026.

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Abstract Transdermal Iontophoretic Drug Delivery System (TIDDS) is a non-invasive method of systemic drug delivery that involves by applying a drug formulation to the skin. The drug penetrates through the stratum corneum, epidermis and dermis layers. Once the drug reaches the dermal layer, it is available for systemic absorption via dermal microcirculation. However, clinical testing of new drug developed for the iontophoretic system is a long and complex process. Recently, most of those major pharmaceutical companies have attempted to consider computer-based bio-simulation strategies as a mean

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24

Islam, Md Mirazul, and Zahurin Mohamed. "Computational and Pharmacological Target of Neurovascular Unit for Drug Design and Delivery." BioMed Research International 2015 (2015): 1–10. http://dx.doi.org/10.1155/2015/731292.

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The blood-brain barrier (BBB) is a dynamic and highly selective permeable interface between central nervous system (CNS) and periphery that regulates the brain homeostasis. Increasing evidences of neurological disorders and restricted drug delivery process in brain make BBB as special target for further study. At present, neurovascular unit (NVU) is a great interest and highlighted topic of pharmaceutical companies for CNS drug design and delivery approaches. Some recent advancement of pharmacology and computational biology makes it convenient to develop drugs within limited time and affordabl

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25

Srivastav, Vivek Kumar, Akshoy Ranjan Paul, and Anuj Jain. "Computational study of drug delivery in tumorous human airways." International Journal of Computing Science and Mathematics 10, no. 5 (2019): 459–75. http://dx.doi.org/10.1504/ijcsm.2019.103676.

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26

Kavousanakis, Michail E., Nikolaos G. Kalogeropoulos, and Dimitrios T. Hatziavramidis. "Computational modeling of drug delivery to the posterior eye." Chemical Engineering Science 108 (April 2014): 203–12. http://dx.doi.org/10.1016/j.ces.2014.01.005.

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27

Ma, Zhenchao, Juanping Wu, Mengchi Sun, Bingyu Li, and Xiang Yu. "Disulfur-bridged polyethyleneglycol/DOX nanoparticles for the encapsulation of photosensitive drugs: a case of computational simulations on the redox-responsive chemo-photodynamic drug delivery system." RSC Advances 11, no. 60 (2021): 37988–94. http://dx.doi.org/10.1039/d1ra05645j.

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28

Wofford, M. R., J. S. Kimbell, D. O. Frank-Ito, et al. "A computational study of functional endoscopic sinus surgery and maxillary sinus drug delivery." Rhinology journal 53, no. 1 (2015): 41–48. http://dx.doi.org/10.4193/rhino13.065.

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Background: Topical medication is increasingly used following functional endoscopic sinus surgery (FESS). Information on particle sizes that maximise maxillary sinus (MS) delivery is conflicting, and the effect of antrostomy size on delivery is unclear. The purpose of this study was to estimate antrostomy and particle size effects on topical MS drug delivery. Methodology: Sinonasal reconstructions were created from a pre- and a post-FESS CT scan in each of four chronic rhinosinusitis patients. Additional models were created from each post-FESS reconstruction representing four alternative antro

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Pisu, Alessandra Angela, Francesco Siddi, Giancarlo Cappellini, and Roberto Cardia. "Optical properties of nanostructured antiviral and anticancer drugs." RSC Advances 13, no. 32 (2023): 22481–92. http://dx.doi.org/10.1039/d3ra00061c.

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30

Vlachakis, Dimitrios, and Sophia Kossida. "Antibody Drug Conjugate Bioinformatics: Drug Delivery through the Letterbox." Computational and Mathematical Methods in Medicine 2013 (2013): 1–4. http://dx.doi.org/10.1155/2013/282398.

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Antibodies appear to be the first line of defence in the adaptive immune response of vertebrates and thereby are involved in a multitude of biochemical mechanisms, such as regulation of infection, autoimmunity, and cancer. It goes without saying that a full understanding of antibody function is required for the development of novel antibody-interacting drugs. These drugs are the Antibody Drug Conjugates (ADCs), which are a new type of targeted therapy, used for example for cancer. They consist of an antibody (or antibody fragment such as a single-chain variable fragment [scFv]) linked to a pay

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Tatiara Régis, Luciana Knop, Bruna Machado, and Valter de Senna. "Liposome Drug Delivery in Cancer Chemotherapy: Review and Multifactorial Analysis." JOURNAL OF BIOENGINEERING OF AND TECCHNOLOGY applied to Health 2, no. 2 (2019): 59–69. http://dx.doi.org/10.34178/jbth.v2i2.58.

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We reviewed the use of liposomes for cancer therapy using computational biostatistics. We used virtual libraries, such as PubMed, LILACS, National Health Institute (NHI) and the Food Drug Administration (FDA) to conduct the review. Cluster analysis and correlation were developed using the Tanimoto coefficient (TC) of 0.7 using the modeling tool ChemMine Tools from databases (PubChem, DailyMed, DrugBank, Drug @ FDA). The results pointed fifteen molecules in the pharmaceutical form of liposome for the oncological clinic. Of these, 13 are classified by size into small-molecules and were analyzed

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Tiwari, Anurag, Siddharth Sharma, Vivek Kumar Srivastav, Anuj Jain, and Akshoy Ranjan Paul. "Computational Study of Atomization Models and Optimal Design of a Pressurized Inhaler." Journal of Biomimetics, Biomaterials and Biomedical Engineering 50 (April 2021): 123–34. http://dx.doi.org/10.4028/www.scientific.net/jbbbe.50.123.

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Respiratory drug delivery has been under the spotlight of research for the past few decades, mainly due to rapid increase of pulmonary diseases. This type of drug delivery offers the highest efficiency for treatment. Despite its numerous benefits, there are some drawbacks in the method of respiratory drug delivery-the most important being poor delivery efficiency and high drug deposition in undesirable regions, such as the oropharynx. This study is focused on improving pressurized inhaler device, which is one of the most used devices for inhalation therapy throughout the world using the result

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Praveenkumar, L., G. Mahadevan, and A. A. Navish. "Computational Approaches to Identify Key Therapeutic Targets in PPIN." Journal of Neonatal Surgery 14, no. 15S (2025): 2010–21. https://doi.org/10.63682/jns.v14i15s.4129.

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In recent years, the study of biological networks, particularly protein-protein interaction networks (PPINs) has gained attention due to their critical role in understanding disease mechanisms and therapeutic targeting. In this study, we apply computational graph theory and mathematical metrics to analyze the SARS-CoV-2 human PPIN with the goal of identifying novel therapeutic targets. This framework is based on domination theory, which identifies key proteins within the PPIN that could serve as crucial targets for drug delivery and therapeutic interventions. Our findings suggest that focusing

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Lovich, M. A., and E. R. Edelman. "Computational simulations of local vascular heparin deposition and distribution." American Journal of Physiology-Heart and Circulatory Physiology 271, no. 5 (1996): H2014—H2024. http://dx.doi.org/10.1152/ajpheart.1996.271.5.h2014.

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Local vascular drug delivery systems provide elevated concentrations in target arterial tissues while minimizing systemic side effects; however, definition of their precise pharmacokinetics remains elusive. The standard labeled tracer assays used in experimental vascular pharmacokinetic studies of these systems are limited because they quantify the arterial average drug concentration as opposed to transmural concentration profiles, require many animal experiments to elucidate the time-varying deposition, and track label rather than intact biologically active drug. In this study, computational

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35

Divanach, Peter, Antzela Noti, Panagiotis Vouvopoulos, et al. "FmocFF Peptide Hydrogel Is a Promising Matrix for Encapsulation and Controlled Release of the Anticancer Peptide Drug Bortezomib." Biomolecules 15, no. 6 (2025): 839. https://doi.org/10.3390/biom15060839.

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One major public health issue is cancer chemotherapy; despite constant progress in the area, administration of anticancer drugs to patients is often associated with serious side effects. It is therefore imperative to develop vehicles for encapsulation and controlled delivery of such drugs. Anticancer drugs include small peptide drugs, such as Bortezomib (BTZ). Self-assembling peptides have been recently reported as promising drug delivery agents. The research reported here proposes the encapsulation of BTZ into peptide hydrogels formed by the self-assembling FmocFF dipeptide as delivery vehicl

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36

Groh, C. M., M. E. Hubbard, P. F. Jones, et al. "Mathematical and computational models of drug transport in tumours." Journal of The Royal Society Interface 11, no. 94 (2014): 20131173. http://dx.doi.org/10.1098/rsif.2013.1173.

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The ability to predict how far a drug will penetrate into the tumour microenvironment within its pharmacokinetic (PK) lifespan would provide valuable information about therapeutic response. As the PK profile is directly related to the route and schedule of drug administration, an in silico tool that can predict the drug administration schedule that results in optimal drug delivery to tumours would streamline clinical trial design. This paper investigates the application of mathematical and computational modelling techniques to help improve our understanding of the fundamental mechanisms underl

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37

Kolandaivelu, Kumaran, Caroline C. O'Brien, Tarek Shazly, Elazer R. Edelman, and Vijaya B. Kolachalama. "Enhancing physiologic simulations using supervised learning on coarse mesh solutions." Journal of The Royal Society Interface 12, no. 104 (2015): 20141073. http://dx.doi.org/10.1098/rsif.2014.1073.

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Computational modelling of physical and biochemical processes has emerged as a means of evaluating medical devices, offering new insights that explain current performance, inform future designs and even enable personalized use. Yet resource limitations force one to compromise with reduced order computational models and idealized assumptions that yield either qualitative descriptions or approximate, quantitative solutions to problems of interest. Considering endovascular drug delivery as an exemplary scenario, we used a supervised machine learning framework to process data generated from low fi

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Abootorabi, Seyedalireza, Abhimanyu Tripathi, Huidan Whitney Yu, and Lilian P. Dávila. "Computational modeling of intraocular drug delivery supplied by porous implants." Drug Delivery and Translational Research 11, no. 5 (2021): 2134–43. http://dx.doi.org/10.1007/s13346-020-00878-2.

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Duncan, Gregg A., and Michael A. Bevan. "Computational design of nanoparticle drug delivery systems for selective targeting." Nanoscale 7, no. 37 (2015): 15332–40. http://dx.doi.org/10.1039/c5nr03691g.

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Binding of targeted drug delivery nanoparticles to healthy and cancerous cells is investigated using Monte Carlo Simulations to determine the optimal degree of functionalization with ligands for selective targeting.

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Yadav, Neetu S. "Drug delivery with designed peptide hydrogels: Experimental and computational studies." Biophysical Journal 122, no. 3 (2023): 46a. http://dx.doi.org/10.1016/j.bpj.2022.11.460.

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Shamsi, Milad, Amir Mohammadi, Mohammad K. D. Manshadi, and Amir Sanati-Nezhad. "Mathematical and computational modeling of nano-engineered drug delivery systems." Journal of Controlled Release 307 (August 2019): 150–65. http://dx.doi.org/10.1016/j.jconrel.2019.06.014.

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Filipovic, Nenad, Igor Saveljic, Vladislav Rac, Beatriz Olalde Graells, and Goran Bijelic. "Computational and experimental model of transdermal iontophorethic drug delivery system." International Journal of Pharmaceutics 533, no. 2 (2017): 383–88. http://dx.doi.org/10.1016/j.ijpharm.2017.05.066.

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Chen, Shu-Hsin, Hsiu-Chu Chang, Ming-Yi Chien, Jinxiang Xi, and Hui-Ling Lin. "Reconciling Oxygen and Aerosol Delivery with a Hood on In Vitro Infant and Paediatric Models." Pharmaceutics 14, no. 1 (2021): 91. http://dx.doi.org/10.3390/pharmaceutics14010091.

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This study aimed to evaluate optimal aerosol and oxygen delivery with a hood on an infant model and a paediatric model. A facemask and a hood with three inlets, with or without a front cover, were used. A small-volume nebuliser with a unit-dose of salbutamol was used for drug delivery and an air entrainment nebuliser was used to deliver oxygen at 35%. Infant and paediatric breathing patterns were mimicked; a bacterial filter was connected to the end of a manikin trachea for aerosol drug collection, and an oxygen analyser was used to measure the oxygen concentration. For the infant model, inhal

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Kopsch, Thomas, Darragh Murnane, and Digby Symons. "Development of an adaptive bypass element for passive entrainment flow control in dry powder inhalers." Proceedings of the Institution of Mechanical Engineers, Part C: Journal of Mechanical Engineering Science 233, no. 15 (2019): 5201–13. http://dx.doi.org/10.1177/0954406219845416.

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The release of drug from dry powder inhalers is strongly dependent on the patient's inhalation profile. To maximise the effect of the treatment, it is necessary to optimise dry powder inhalers to achieve drug delivery that (A) is independent of the inhalation manoeuvre and (B) is targeted to the correct site in the lung. The purpose of this study is to develop a dry powder inhaler with an adaptive bypass element that achieves desired drug delivery behaviour. Computational and experimental methods are used. First, the effect of a generic variable bypass element on entrainment behaviour is model

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45

Banerjee, Sumitaksha, Harendra Kumar, Dattatreya Mukherjee, and Tanmay Sanyal. "A paradigm of modern drug delivery and artificial intelligence." International Journal of Advanced Research Trends in Science 3, no. 1 (2024): 1–3. http://dx.doi.org/10.70035/ijarts.2024.311-3.

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Computational pharmaceutics is the result of a paradigm change brought about by the convergence of artificial intelligence (AI) and massive amounts of data in the field of pharmaceutics. This cutting-edge field uses the unmatched power of AI algorithms or machine learning techniques to analyse, examine, and forecast the complex nuances of pharmaceutical data. In doing so, computational pharmaceutics gives researchers the ability to model medication distribution and formulation procedures, eliminating the need for lengthy repetitions of trial and error. AI algorithms create therapeutic sequence

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Zhan, Wenbo, and Xiao Yun Xu. "A Mathematical Model for Thermosensitive Liposomal Delivery of Doxorubicin to Solid Tumour." Journal of Drug Delivery 2013 (January 17, 2013): 1–13. http://dx.doi.org/10.1155/2013/172529.

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The effectiveness of anticancer treatments is often hampered by the serious side effects owing to toxicity of anticancer drugs and their undesirable uptake by healthy cells in vivo. Thermosensitive liposome-mediated drug delivery has been developed as part of research efforts aimed at improving therapeutic efficacy while reducing the associated side effect. Since multiple steps are involved in the transport of drug-loaded liposomes, drug release, and its uptake, mathematical models become an indispensible tool to analyse the transport processes and predict the outcome of anticancer treatment.

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Waseem, Rashid, Anas Shamsi, Tanzeel Khan, et al. "Unraveling the Binding Mechanism of Alzheimer’s Drugs with Irisin: Spectroscopic, Calorimetric, and Computational Approaches." International Journal of Molecular Sciences 23, no. 11 (2022): 5965. http://dx.doi.org/10.3390/ijms23115965.

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The prevalence of Alzheimer’s disease (AD) has been a major health concern for a long time. Despite recent progress, there is still a strong need to develop effective disease-modifying therapies. Several drugs have already been approved to retard the progression of AD-related symptoms; however, there is a need to develop an effective carrier system for the delivery of drugs to combat such diseases. In recent years, various biological macromolecules, including proteins, have been used as carriers for drug delivery. Irisin is a beneficial hormone in such diseases, including AD and related pathol

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Hameed, Rabia, Afsar Khan, Sehroon Khan, and Shagufta Perveen. "Computational Approaches Towards Kinases as Attractive Targets for Anticancer Drug Discovery and Development." Anti-Cancer Agents in Medicinal Chemistry 19, no. 5 (2019): 592–98. http://dx.doi.org/10.2174/1871520618666181009163014.

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Background: One of the major goals of computational chemists is to determine and develop the pathways for anticancer drug discovery and development. In recent past, high performance computing systems elicited the desired results with little or no side effects. The aim of the current review is to evaluate the role of computational chemistry in ascertaining kinases as attractive targets for anticancer drug discovery and development. Methods: Research related to computational studies in the field of anticancer drug development is reviewed. Extensive literature on achievements of theorists in this

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Garofalo, Mariangela, Giovanni Grazioso, Andrea Cavalli, and Jacopo Sgrignani. "How Computational Chemistry and Drug Delivery Techniques Can Support the Development of New Anticancer Drugs." Molecules 25, no. 7 (2020): 1756. http://dx.doi.org/10.3390/molecules25071756.

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The early and late development of new anticancer drugs, small molecules or peptides can be slowed down by some issues such as poor selectivity for the target or poor ADME properties. Computer-aided drug design (CADD) and target drug delivery (TDD) techniques, although apparently far from each other, are two research fields that can give a significant contribution to overcome these problems. Their combination may provide mechanistic understanding resulting in a synergy that makes possible the rational design of novel anticancer based therapies. Herein, we aim to discuss selected applications, s

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Gagliardi, Mariacristina. "Computational models for the in silico analysis of drug delivery from drug-eluting stents." Therapeutic Delivery 2, no. 1 (2011): 1–3. http://dx.doi.org/10.4155/tde.10.77.

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