14 Computer-aided design of peptidomimetic therapeutics
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Kannan Sadasivam
Abstract
Over the past two decades, the pharmaceutical industry has transitioned from small molecule detection to biologic-based therapies. Amino acid-based medications, including proteins, peptides, and peptidomimetics, offer effective treatments for drug resistance and molecular deficiencies. Computational tools play a crucial role in designing and developing these therapies. Traditional therapeutic product development is timeconsuming and costly. By adopting contemporary methodologies like computer-aided design, the cost, examination phase, and failure rate of drug discovery can be reduced. Computational techniques enable the discovery of diverse biotherapeutics, expanding the possibilities in amino acid-based therapy design. Amino acid-based therapies are well-suited for targeting pathogens and malfunctioning organs. They offer selectivity and fewer adverse effects compared to small molecules. Recent interest in developing amino acid-based treatments, such as proteins, peptides, and peptidomimetics, has grown among pharmaceutical researchers. These macromolecules can effectively identify specific targets within densely packed cells, providing promising avenues for therapeutic development. This study focuses on the computational aspects involved in amino acid-based medicine design. The main motive of this chapter is the better understanding of peptidomimetics and the crucial role of computational tools in the design and development of such highly pharmaceutically valued compounds.
Abstract
Over the past two decades, the pharmaceutical industry has transitioned from small molecule detection to biologic-based therapies. Amino acid-based medications, including proteins, peptides, and peptidomimetics, offer effective treatments for drug resistance and molecular deficiencies. Computational tools play a crucial role in designing and developing these therapies. Traditional therapeutic product development is timeconsuming and costly. By adopting contemporary methodologies like computer-aided design, the cost, examination phase, and failure rate of drug discovery can be reduced. Computational techniques enable the discovery of diverse biotherapeutics, expanding the possibilities in amino acid-based therapy design. Amino acid-based therapies are well-suited for targeting pathogens and malfunctioning organs. They offer selectivity and fewer adverse effects compared to small molecules. Recent interest in developing amino acid-based treatments, such as proteins, peptides, and peptidomimetics, has grown among pharmaceutical researchers. These macromolecules can effectively identify specific targets within densely packed cells, providing promising avenues for therapeutic development. This study focuses on the computational aspects involved in amino acid-based medicine design. The main motive of this chapter is the better understanding of peptidomimetics and the crucial role of computational tools in the design and development of such highly pharmaceutically valued compounds.
Chapters in this book
- Frontmatter I
- Contents V
- 1 Historical development of computer-aided drug design 1
- 2 Lead-hit-based methods for drug design and ligand identification 23
- 3 Virtual screening tools in ligand and receptor-based drug design 51
- 4 State-of-the-art modeling techniques in performing docking algorithms and scoring 65
- 5 Design of computational chiral compounds for drug discovery and development 81
- 6 Role of integrated bioinformatics in structure-based drug design 91
- 7 Molecular recognizable tools in X-ray crystallography in computer-aided drug design 133
- 8 Design of target hit molecules using molecular dynamic simulations: special key aspects of GROMACS or Role of molecular dynamic simulations in designing a hit molecule for drug discovery 151
- 9 Computational prediction of drug-limited solubility and CYP450-mediated biotransformation 175
- 10 Recent advancement in binding free-energy calculation 211
- 11 Role of structural genomics in drug discovery 243
- 12 Unlocking therapeutic potential: computational approaches for enzyme inhibition discovery 295
- 13 Role of spectroscopy in drug discovery 319
- 14 Computer-aided design of peptidomimetic therapeutics 351
- 15 Developing safer therapeutic agents through toxicity prediction 379
- 16 Identifying prominent molecular targets in the fight against drug resistance 403
- Index 429
Chapters in this book
- Frontmatter I
- Contents V
- 1 Historical development of computer-aided drug design 1
- 2 Lead-hit-based methods for drug design and ligand identification 23
- 3 Virtual screening tools in ligand and receptor-based drug design 51
- 4 State-of-the-art modeling techniques in performing docking algorithms and scoring 65
- 5 Design of computational chiral compounds for drug discovery and development 81
- 6 Role of integrated bioinformatics in structure-based drug design 91
- 7 Molecular recognizable tools in X-ray crystallography in computer-aided drug design 133
- 8 Design of target hit molecules using molecular dynamic simulations: special key aspects of GROMACS or Role of molecular dynamic simulations in designing a hit molecule for drug discovery 151
- 9 Computational prediction of drug-limited solubility and CYP450-mediated biotransformation 175
- 10 Recent advancement in binding free-energy calculation 211
- 11 Role of structural genomics in drug discovery 243
- 12 Unlocking therapeutic potential: computational approaches for enzyme inhibition discovery 295
- 13 Role of spectroscopy in drug discovery 319
- 14 Computer-aided design of peptidomimetic therapeutics 351
- 15 Developing safer therapeutic agents through toxicity prediction 379
- 16 Identifying prominent molecular targets in the fight against drug resistance 403
- Index 429
