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Recent Approaches in Computational Drug Delivery System
Abstract
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 understanding of the drug delivery systems. This review article aims at elaborating the distinct approaches of Computational Drug Delivery in nanoparticulate, Microsphere Drug Delivery, liposomal Drug Delivery, brain specific, liver specific, tumour specific targeting along with optimization in traditional methods. Computational drug delivery approaches in the pharmaceutical sciences have the main goal of rational drug discovery and development.
References
Y Li, T Hou (2014), “Computational Simulation of Drug Delivery at Molecular Level”, Current Medicinal Chemistry, Volume 17, pp. 4482−4491.
P Dua, EN Pistikopoulos (2005), “Modelling and control of drug delivery systems”, Computers and Chemical Engineering, Volume 29, pp. 2290−2296.
SP Leelananda, S Linder(2016), “Computational methods in drug discovery”, Beilstein Journal of Organic Chemistry, Volume 12, pp. 2694−2718.
S Sharma, E Sharma, Y Sharma (2017), “A review: Recent computational approaches in medicinal chemistry: Computer aided drug designing and delivery”, The Pharma Innovation Journal, Volume 6, Issue 5, pp. 05−10.
J Dahlman, C Barnes, O Khan, A Thiriot, S Jhunjunwala, T Shaw, Y Xing, H Sager, G Sahay, L Speciner, A Bader, R Bogorad, H Yin, T Racie, Y Dong, S Jiang, D Seedorf, A Dave, S Singh, M Webber (2014), “In vivo endothelial siRNA delivery using polymeric nanoparticles with low molecular weight”, Nature Nanotechnology, Volume 9, Issue 8, pp. 648−655.
RC Van Lehn, A Alexander-Katz (2014), “Free energy change for insertion of charged, Monolayer-Protected Nanoparticles into Lipid Bilayers”, Soft Matter, Volume 10, pp. 648.
N Haddish-Berhane, JL Rickus, K Haghighi (2007), “The role of multiscale computational approaches for rational design of conventional and nanoparticle oral drug delivery systems”, International Journal of Nanomedicine, Volume 2, Issue 3, pp. 315–331.
Y Liu, S Shah, J Tan (2012), “Computational Modeling of Nanoparticle Targeted Drug Delivery”, Reviews in Nanoscience and Nanotechnology, Volume 1, pp. 66–83.
N Raina, AK Goyal, CR Pillai, G Rath (2013), “Development and characterization of artemether loaded solid lipid nanoparticles”, Indian Journal of Pharmaceutical Education and Research, Volume 47, Issue 2, pp. 123−128.
A Gregg, A Michael (2015), “Computational design of nanoparticle drug delivery systems for selective targeting”, Nanoscale, pp. 1−10.
E Heikkila, H Martinez-seara, AA Gurtovenko, M Javanainen, I Vattulainen, J Akola (2014), “Cationic Au nanoparticle binding with plasma membrane-like lipid bilayers: potential mechanism for spontaneous permeation to cells revealed by atomistic simulations”, Journal of Physical Chemistry C, Volume 118, pp. 111−131.
A Mishra, PR Vuddanda, S Singh (2014), “Intestinal lymphatic delivery of praziquantel by solid lipid nanoparticles: Formulation design, in vitro and in vivo studies”, Journal of Nanotechnology, pp. 1−12.
A Metwally, R Hathout (2015), “Computer-Assisted Drug Formulation Design: Novel Approach in Drug Delivery”, Molecular Pharmaceutics, Volume 12, pp. 2800−2810.
B Lu, T Smith, JJ Schmidt (2015), “Nanoparticle–lipid bilayer interactions studiedwith lipid bilayer arrays”, Nanoscale, Volume 7, pp. 7858–7866.
Y Sun, B Yu, G Wang, Y Wu, X Zhang, Y Chen, S Tang, Y Yuan, RJ Lee, L Teng, S Xu (2014), “Enhanced antitumor efficacy of vitamin E TPGS-emulsified PLGA nanoparticles for delivery of paclitaxel”, Colloids and Surfaces B: Biointerfaces, Volume 123, pp. 716−723.
M Ramezanpour, SSW Leung, KH Delgado-Magnero, BYM Bashe, J Thewalt, DP Tieleman (2016), “Computational and experimental approaches for investigating nanoparticle-based drug delivery systems”, Biochimica et Biophysica Acta, pp. 1688–1709.
J Jämbeck, E Eriksson, A Laaksonen, A Lyubartsev, L Eriksson (2014), “Molecular dynamics studies of liposomes as carriers for photosensitizing drugs: development, validation, and simulations with a coarse-grained model”, Journal of Chemical Theory and Computation, Volume 10, pp. 5−13.
R Giulia, M Luca (2016), “Gold nanoparticles in model biological membranes: A computational perspective”, Biochimica et Biophysica Acta, pp. 2380–2389.
J Janke, W Bennett, D Tieleman (2014), “Oleic acid phase behavior from molecular dynamics simulations”, Langmuir, Volume 30, pp. 10661–10667.
M Hossein, S Moom, A Kamarul, K Gulati, J Gerald, M David, D Losic, P Peter, “Computational and Experimental Model of Nano Engineered Drug Delivery System For Trabecular Bone”, 11th World Congress on Computational Mechanics (WCCM XI), 5th European Conference on Computational Mechanics (ECCM V), 6th European Conference on Computational Fluid Dynamics (ECFD VI) (n.d.),
L Cardoso, SP Fritton, G Gailani, M Benalla, SC Cowin (2013), “Advances in assessment of bone porosity, permeability and interstitial fluid flow”, Journal of Biomechanics, Volume 46, Issue 2, pp. 253−265.
TJ Spencer, LA Hidalgo-Bastida, SH Cartmell, I Halliday, CM Care (2013), “In silico multi-scale model of transport and dynamic seeding in a bone tissue engineering perfusion bioreactor”, Biotechnology and Bioengineering, Volume 110, Issue 4, pp. 1221−1230.
XB Chen, HP Lee, VF Chong, DY Wang (2010), “A Computational Fluid Dynamics Model for Drug Delivery in a Nasal Cavity with Inferior Turbinate Hypertrophy”, Journal Of Aerosol Medicine And Pulmonary Drug Delivery, Volume 23, Issue 5, pp. 329–338.
S Basu, DO Frank‐Ito, JS Kimbell (2018), “On computational fluid dynamics models for sinonasal drug transport: Relevance of nozzle subtraction and nasal vestibular dilation”, Numerical Methods in Biomedical Engeneering, Volume 34, Issue 6,
K Inthavong, ZF Tian, JY Tu, W Yangb, C Xue (2008), “Optimising nasal spray parameters for efficient drug delivery using computational fluid dynamics”, Computers in Biology and Medicine, Volume 38, pp. 713−726.
K Cai, Xi He, Z Song, Q Yin, Y Zhang, FM Uckun, C Jiang, J Cheng (2015), “Dimeric Drug Polymeric Nanoparticles with Exceptionally High Drug Loading and Quantitative Loading Efficiency”, Journal of the American Chemical Society, Volume 137, Issue 10, pp. 3458−3461.
Y Davis, Y Lai, C Wang (2006), “Mathematical modeling and simulation of drug release from microspheres: Implications to drug delivery systems”, Advanced Drug Delivery Reviews, Volume 58, pp. 1274–1325.
R Ostwald, T Bartel, A Menzel (2015), “An energy-barrier-based computational micro-sphere model for phase-transformations interacting with plasticity”, Computer Methods in Applied Mechanics and Engineering, Volume 293, pp. 232−265.
OV Kim, PF Dunn (2007), “A microsphere-surface impact model for implementation in computational fluid dynamics”, Journal of Aerosol Science, Volume 38, Issue 5, pp. 532−549.
D Gajjar, R Patel, V Patel, PKM Patel (2015), “Novel hydroxyl terminated dendrimers as potential drug carriers: sustained release, hemolysis and cytotoxicity study”, International Journal of Applied Pharmaceutics, Volume 7, Issue 1, pp. 5–9.
PO Pathak, MS Nagarsenker, CR Barhate, SG Padhye, VV Dhawan, D Bhattacharyya, CL Viswanathan, F Steiniger, A Fahr (2015), “Cholesterol anchored arabinogalactan for asialoglycoprotein receptor targeting: synthesis, characterization, and proof of concept of hepatospecific delivery”, Carbohydrate Research, Volume 408, pp. 33−43.
SM Shah, PN Goel, AS Jain, PO Pathak, SG Padhye, S Govindarajan, SS Ghosh, PR Chaudhari, RP Gude, V Gopal, MS Nagarsenker (2014), “Liposomes for targeting hepatocellular carcinoma: use of conjugated arabinogalactan as targeting ligand”, International Journal of Pharmaceutics, Volume 477, pp. 128–139.
M Hu, F Stanzione, AK Sum, R Faller, M Deserno (2015), “Design Principles for Nanoparticles Enveloped by a Polymer-Tethered Lipid Membrane”, ACS Nano, Volume 9, Issue 10, pp. 9942–9954.
A Bunker, A Magarkar, T Viitala (2016), “Rational design of liposomal drug delivery systems, a review: Combined experimental and computational studies of lipid membranes, liposomes and their PEGylation”, Biochimica et Biophysica Acta, Volume 1858, pp. 2334–2352.
M Wytrwal, J Bednar, M Nowakowska, P Wydro, M Kepczynski (2014), “Interactions of serum with polyelectrolyte-stabilized liposomes: cryo-TEM studies”, Colloids and Surfaces B, Volume 120, pp. 152–159.
N Fuso, L Morosi, M Zucchetti, A Ballerini (2014), “Intratumor heterogeneity and its impact on drug distribution and sensitivity”, Clinical Pharmacology & Therapeutics, Volume 96, pp. 224–238.
PM Altrock, LL Liu, F Michor (2015), “The mathematics of cancer: integrating quantitative models”, Nature Reviews Cancer, Volume 15, pp. 730–745.
M Hubbard, M Jove, P Loadman, R Phillips, C Twelves, S Smye (2017), “Drug delivery in a tumour cord model: a computational simulation”, Royal Society Open Science, pp. 1−18.
D Barbolosi, J Ciccolini, B Lacarelle, F Barlési, N André (2016), “Computational oncology: mathematical modelling of drug regimens for precision medicine”, Nature Reviews Clinical Oncology, Volume 13, pp. 242–254.
S Hao, B Wang, Y Wang (2015), “Density-dependent gastroretentive microparticles motion in human gastric emptying studied using computer simulation”, European Journal of Pharmaceutical Sciences,
S Hao, Y Wang, B Wang, Q Zou, H Zeng, X Chen, Xi Liu, J Liu, S Yu (2014), “A novel gastroretentive porous microparticle for anti-Helicobacter pylori therapy: Preparation, in vitro and in vivo evaluation”, International Journal of Pharmaceutics, Volume 463, pp. 10−21.
U Mandal, B Chatterjee, FG Senjoti (2016), “Gastro-retentive drug delivery systems and their in vivo success: A recent update”, Asian Journal of Pharmaceutical Sciences, Volume 11, pp. 575−584.
K Zygourakis, PA Markenscoff (1996), “Computer aided design of biorodible devices with optimal release chracteristics: a cellular automata Approach”, Biomaterials, pp. 125−135.
J Siepmann, A Gopferich (2001), “Mathematical modeling of bioerodible, polymeric drug delivery systems”, Advanced Drug Delivery Reviews, Volume 48, pp. 229–247.
L Huynh, C Neale, R Pomès, C Allen (2012), “Computational approaches to the rational design of nanoemulsions, polymeric micelles, and dendrimers for drug delivery”, Nanomedicine: Nanotechnology, Biology, and Medicine, Volume 8, pp. 20–36.
N Martinho, LC Silva, HF Florindo, Brocchini, T Barata, M Zloh (2017), “Practical computational toolkits for dendrimers and dendrons structure design”, Journal of Computer-Aided Molecular Design, Volume 31, Issue 9, pp. 817−827.
XC He, M Lin, F Li, BY Sha, F Xu, ZG Qu, L Wang (2015), “Advances in studies of nanoparticle–biomembrane interactions”, Nanomedicine, Volume 10, Issue 1, pp. 121−141.
SH Tabari, Y Jamali, R Poursalehi (2015), “Multi-Scale Simulation of Carbon Nanotubes Interactions with Cell Membrane: DFT Calculations and Molecular Dynamic Simulation”, Procedia Materials Science, Volume 11, pp. 423−427.
M Weller, SM Pfister, W Wick, ME Hegi, G Reifenberger, R Stupp (2013), “Molecular neuro-oncology in clinical practice: a new horizon”, Lancet Oncology, Volume 14, Issue 9, pp. e370−e379.
Herwig Ralf (2014), “Computational modeling of drug response with applications to neuroscience”, Dialogues in Clinical Neuroscience, Volume 16, Issue 4, pp. 465−477.
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