16 Molecular simulations and process modeling of tableting technology: recent advances and future insights
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Neha Jain
Abstract
The ultimate objective of the pharmaceutical manufacturing process is to consistently produce superior products. By using simulation techniques, processes can be virtually tested during the planning stage, and virtual counterparts can be implemented. Active pharmaceutical ingredients, also called APIs, must be industrially processed into tablets using an assortment of distinct and continuous parts of the procedures with complicated interactions, based on material topologies and properties. The drug and additives are blended and then, if necessary, granulated, before being tableted. As a result, the raw materials, customized procedures, and dynamic ambient conditions all have an impact on the arrangement as well as the qualities of the intermediary and final product. In this chapter, a brief about different simulation methodologies employed in tableting, such as quantum-mechanics, Monte Carlo model, atomistic molecular dynamics, and agent-based simulation model, has been discussed. In addition, recent advances in the simulation techniques of the tableting subprocess has also been highlighted.
Abstract
The ultimate objective of the pharmaceutical manufacturing process is to consistently produce superior products. By using simulation techniques, processes can be virtually tested during the planning stage, and virtual counterparts can be implemented. Active pharmaceutical ingredients, also called APIs, must be industrially processed into tablets using an assortment of distinct and continuous parts of the procedures with complicated interactions, based on material topologies and properties. The drug and additives are blended and then, if necessary, granulated, before being tableted. As a result, the raw materials, customized procedures, and dynamic ambient conditions all have an impact on the arrangement as well as the qualities of the intermediary and final product. In this chapter, a brief about different simulation methodologies employed in tableting, such as quantum-mechanics, Monte Carlo model, atomistic molecular dynamics, and agent-based simulation model, has been discussed. In addition, recent advances in the simulation techniques of the tableting subprocess has also been highlighted.
Chapters in this book
- Frontmatter I
- Contents V
- 1 Introduction to computer simulations in drug delivery: current strategies and future prospects 1
- 2 The role of multiscale approaches for the rational design of nanoparticulate drug delivery system: recent advances 19
- 3 The utilization of descriptors in convoluted Lipinski’s rule of five 39
- 4 Computer-aided pharmacokinetic functions for extravascular route for oral drug delivery system 71
- 5 Computational approaches to the prediction of the blood–brain distribution and design of targeted drugs 87
- 6 Computational methods in the pragmatic development of nanoemulsions, polymeric micelles, and dendrimers for drug delivery 113
- 7 Virtual screening of mucoadhesive polymers for the development of efficient drug delivery system: current approaches 127
- 8 QbD and artificial intelligence in nanoparticulate drug delivery systems: recent advances 163
- 9 Nanotoxicity prediction in nanotechnology-driven drugs using QSPR modeling 183
- 10 Molecular simulations strategies for designing 2D nanomaterials for drug delivery applications 221
- 11 Applications and molecular simulation strategies for excipient–excipient compatibility 247
- 12 Application of simulation system for selection of nanocarrier for biopharmaceutically challenging pharmaceuticals 269
- 13 Applications and challenges in molecular dynamic simulations in polymeric nanoparticle drug delivery systems 307
- 14 Role of principal component analysis in drug formulation and delivery 331
- 15 Computational approaches for predicting drug solubility and permeability in pharmaceutical formulation 347
- 16 Molecular simulations and process modeling of tableting technology: recent advances and future insights 369
- 17 Molecular simulation-based technology for antibody–drug conjugates for tumor targeting: current scenario and future insights 383
- Index 437
Chapters in this book
- Frontmatter I
- Contents V
- 1 Introduction to computer simulations in drug delivery: current strategies and future prospects 1
- 2 The role of multiscale approaches for the rational design of nanoparticulate drug delivery system: recent advances 19
- 3 The utilization of descriptors in convoluted Lipinski’s rule of five 39
- 4 Computer-aided pharmacokinetic functions for extravascular route for oral drug delivery system 71
- 5 Computational approaches to the prediction of the blood–brain distribution and design of targeted drugs 87
- 6 Computational methods in the pragmatic development of nanoemulsions, polymeric micelles, and dendrimers for drug delivery 113
- 7 Virtual screening of mucoadhesive polymers for the development of efficient drug delivery system: current approaches 127
- 8 QbD and artificial intelligence in nanoparticulate drug delivery systems: recent advances 163
- 9 Nanotoxicity prediction in nanotechnology-driven drugs using QSPR modeling 183
- 10 Molecular simulations strategies for designing 2D nanomaterials for drug delivery applications 221
- 11 Applications and molecular simulation strategies for excipient–excipient compatibility 247
- 12 Application of simulation system for selection of nanocarrier for biopharmaceutically challenging pharmaceuticals 269
- 13 Applications and challenges in molecular dynamic simulations in polymeric nanoparticle drug delivery systems 307
- 14 Role of principal component analysis in drug formulation and delivery 331
- 15 Computational approaches for predicting drug solubility and permeability in pharmaceutical formulation 347
- 16 Molecular simulations and process modeling of tableting technology: recent advances and future insights 369
- 17 Molecular simulation-based technology for antibody–drug conjugates for tumor targeting: current scenario and future insights 383
- Index 437
