13 Role of spectroscopy in drug discovery
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Bhupender Nehra
Abstract
Spectroscopy is an essential tool for drug discovery because it sheds light on the dynamics, interactions, and structures of molecules. It is employed to assess a compound’s stability, purity, and composition as well as to comprehend how it behaves in biological systems. In this sequence, many methods are available to help in identifying compounds, determine their three-dimensional structures, and optimize lead candidates with better safety profile along with higher efficacy. These methods include Nuclear Magnetic Resonance, Infrared, UV-Visible, and Mass Spectrometry. These elemental analyses help to assess the adverse effects of drugs by identifying metabolic products and bio-markers that suggest negative consequences. Moreover, spectroscopic techniques are used to evaluate the quality and purity of synthesized molecules. Isolation as well as quantification of contaminants and impurities in pharmacological compounds is made possible by hyphenated techniques such as High-performance liquid chromatography coupled with MS detection. The current book chapter primarily focuses on the diverse role that spectroscopy plays in drug discovery, from early compound screening to thorough molecular characterization.
Abstract
Spectroscopy is an essential tool for drug discovery because it sheds light on the dynamics, interactions, and structures of molecules. It is employed to assess a compound’s stability, purity, and composition as well as to comprehend how it behaves in biological systems. In this sequence, many methods are available to help in identifying compounds, determine their three-dimensional structures, and optimize lead candidates with better safety profile along with higher efficacy. These methods include Nuclear Magnetic Resonance, Infrared, UV-Visible, and Mass Spectrometry. These elemental analyses help to assess the adverse effects of drugs by identifying metabolic products and bio-markers that suggest negative consequences. Moreover, spectroscopic techniques are used to evaluate the quality and purity of synthesized molecules. Isolation as well as quantification of contaminants and impurities in pharmacological compounds is made possible by hyphenated techniques such as High-performance liquid chromatography coupled with MS detection. The current book chapter primarily focuses on the diverse role that spectroscopy plays in drug discovery, from early compound screening to thorough molecular characterization.
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
