12 Unlocking therapeutic potential: computational approaches for enzyme inhibition discovery
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Mohammad Ovais Dar
Abstract
Enzyme inhibition is a critical strategy in drug discovery and development, aimed at modulating various biological processes for therapeutic purposes. Computational studies have emerged as indispensable tools in this pursuit, allowing for efficient screening and design of potential inhibitors. This comprehensive review highlights the key computational techniques utilized in the identification and optimization of enzyme inhibitors, focusing on both ligand-based and structurebased approaches. Ligand-based strategies include virtual screening, quantitative structure-activity relationship modeling, and pharmacophore-based analyses, offering insights into the bioactivity and selectivity of potential inhibitors. Structurebased methods, including molecular docking, molecular dynamics simulations, and free energy calculations, provide valuable information about binding modes, energetics, and conformational changes within enzyme-inhibitor complexes. Overall, this work demonstrates the pivotal role of computational studies in the discovery of enzyme inhibitors and underscores the advantages of combining ligand and structure- based drug design strategies. By integrating these approaches, researchers can streamline the drug discovery process, optimize lead compounds, and pave the way for the development of innovative therapies targeting a wide range of diseases.
Abstract
Enzyme inhibition is a critical strategy in drug discovery and development, aimed at modulating various biological processes for therapeutic purposes. Computational studies have emerged as indispensable tools in this pursuit, allowing for efficient screening and design of potential inhibitors. This comprehensive review highlights the key computational techniques utilized in the identification and optimization of enzyme inhibitors, focusing on both ligand-based and structurebased approaches. Ligand-based strategies include virtual screening, quantitative structure-activity relationship modeling, and pharmacophore-based analyses, offering insights into the bioactivity and selectivity of potential inhibitors. Structurebased methods, including molecular docking, molecular dynamics simulations, and free energy calculations, provide valuable information about binding modes, energetics, and conformational changes within enzyme-inhibitor complexes. Overall, this work demonstrates the pivotal role of computational studies in the discovery of enzyme inhibitors and underscores the advantages of combining ligand and structure- based drug design strategies. By integrating these approaches, researchers can streamline the drug discovery process, optimize lead compounds, and pave the way for the development of innovative therapies targeting a wide range of diseases.
Kapitel in diesem Buch
- 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
Kapitel in diesem Buch
- 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
