Recent Developments on Protein–Ligand Interactions
Protein–ligand interactions play a fundamental role in most major biological functions. The number and diversity of small molecules that interact with proteins, whether naturally or not, can quickly become overwhelming. They are as essential as amino acids, nucleic acids or membrane lipids, enabling...
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| التنسيق: | Online |
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| اللغة: | الإنجليزية |
| منشور في: |
MDPI - Multidisciplinary Digital Publishing Institute
2022
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| الموضوعات: | |
| الوصول للمادة أونلاين: | ONIX_20220506_9783036533940_135 |
| الوسوم: |
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| _version_ | 1869526117365317632 |
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| collection | Directory of Open Access Books |
| description | Protein–ligand interactions play a fundamental role in most major biological functions. The number and diversity of small molecules that interact with proteins, whether naturally or not, can quickly become overwhelming. They are as essential as amino acids, nucleic acids or membrane lipids, enabling a large number of essential functions. One need only think of carbohydrates or even just ATP to be certain. They are also essential in drug discovery. With the increasing structural information of proteins and protein–ligand complexes, molecular modelling, molecular dynamics, and chemoinformatics approaches are often required for the efficient analysis of a large number of such complexes and to provide insights. Similarly, numerous computational approaches have been developed to characterize and use the knowledge of such interactions, which can lead to drug candidates. "Recent Developments on Protein–Ligand Interactions: From Structure, Function to Applications" was dedicated to the different aspect of protein–ligand analysis and/or prediction using computational approaches, as well as new developments dedicated to these tasks. It will interest both specialists and non-specialists, as the presented studies cover a very large spectra in terms of methodologies and applications. It underlined the variety of scientific area linked to these questions, i.e., chemistry, biology, physics, informatics, bioinformatics, structural bioinformatics and chemoinformatics. |
| format | Online |
| id | doab-20.500.12854ir-81069 |
| institution | Directory of Open Access Books |
| language | eng |
| publishDate | 2022 |
| publishDateRange | 2022 |
| publishDateSort | 2022 |
| publisher | MDPI - Multidisciplinary Digital Publishing Institute |
| publisherStr | MDPI - Multidisciplinary Digital Publishing Institute |
| record_format | ojs |
| spelling | doab-20.500.12854ir-810692024-03-28T03:31:12Z Recent Developments on Protein–Ligand Interactions de Brevern, Alexandre G. pimaricin thioesterase protein-substrate interaction macrocyclization molecular dynamics (MD) simulation pre-reaction state folate folate receptor peptide conjugation click reaction biolayer interferometry acetylcholinesterase resistance organophosphorus pesticides molecular modeling lepidopterous insects conserved patterns similarity 3D-patterns epigenetics protein-RNA interaction RRM domain inhibitor NMR fragment-based screening TDP-43 galectin-1 gulopyranosides fluorescence polarization benzamide selective phospholipase C gamma 1 SLP76 virtual screening pharmacophore mapping molecular docking molecular dynamics caspase inhibition protein-ligand binding free energy Monte Carlo sampling docking and scoring molecular conformational sampling procollagen C-proteinase enhancer-1 glycosaminoglycans computational analysis of protein-glycosaminoglycan interactions calcium ions fragment-based docking protein–ligand analysis drug discovery and design structure–activity relationships bioremediation High Energy Molecules HMX protein design nitroreductase flavoprotein substrate specificity pharmacophore secretoglobin odorant-binding protein chemical communication pheromone N-phenyl-1-naphthylamine in silico docking protein–ligand interactions 2D interaction maps ligand-binding assays protein-ligand complexes dataset clustering structural alignment refinement PD-1/PD-L1 immune checkpoint inhibitors biphenyl-conjugated bromotyrosine amino acid conjugation amino-X in silico simulation IC50 thema EDItEUR::G Reference, Information and Interdisciplinary subjects::GP Research and information: general thema EDItEUR::P Mathematics and Science::PS Biology, life sciences thema EDItEUR::P Mathematics and Science::PS Biology, life sciences::PSB Biochemistry Protein–ligand interactions play a fundamental role in most major biological functions. The number and diversity of small molecules that interact with proteins, whether naturally or not, can quickly become overwhelming. They are as essential as amino acids, nucleic acids or membrane lipids, enabling a large number of essential functions. One need only think of carbohydrates or even just ATP to be certain. They are also essential in drug discovery. With the increasing structural information of proteins and protein–ligand complexes, molecular modelling, molecular dynamics, and chemoinformatics approaches are often required for the efficient analysis of a large number of such complexes and to provide insights. Similarly, numerous computational approaches have been developed to characterize and use the knowledge of such interactions, which can lead to drug candidates. "Recent Developments on Protein–Ligand Interactions: From Structure, Function to Applications" was dedicated to the different aspect of protein–ligand analysis and/or prediction using computational approaches, as well as new developments dedicated to these tasks. It will interest both specialists and non-specialists, as the presented studies cover a very large spectra in terms of methodologies and applications. It underlined the variety of scientific area linked to these questions, i.e., chemistry, biology, physics, informatics, bioinformatics, structural bioinformatics and chemoinformatics. 2022-05-06T11:25:50Z 2022-05-06T11:25:50Z 2022 book ONIX_20220506_9783036533940_135 9783036533940 9783036533933 https://directory.doabooks.org/handle/20.500.12854/81069 eng image/jpeg Attribution 4.0 International https://mdpi.com/books/pdfview/book/5097 https://mdpi.com/books/pdfview/book/5097 MDPI - Multidisciplinary Digital Publishing Institute 10.3390/books978-3-0365-3393-3 10.3390/books978-3-0365-3393-3 46cabcaa-dd94-4bfe-87b4-55023c1b36d0 9783036533940 9783036533933 282 Basel open access |
| spellingShingle | pimaricin thioesterase protein-substrate interaction macrocyclization molecular dynamics (MD) simulation pre-reaction state folate folate receptor peptide conjugation click reaction biolayer interferometry acetylcholinesterase resistance organophosphorus pesticides molecular modeling lepidopterous insects conserved patterns similarity 3D-patterns epigenetics protein-RNA interaction RRM domain inhibitor NMR fragment-based screening TDP-43 galectin-1 gulopyranosides fluorescence polarization benzamide selective phospholipase C gamma 1 SLP76 virtual screening pharmacophore mapping molecular docking molecular dynamics caspase inhibition protein-ligand binding free energy Monte Carlo sampling docking and scoring molecular conformational sampling procollagen C-proteinase enhancer-1 glycosaminoglycans computational analysis of protein-glycosaminoglycan interactions calcium ions fragment-based docking protein–ligand analysis drug discovery and design structure–activity relationships bioremediation High Energy Molecules HMX protein design nitroreductase flavoprotein substrate specificity pharmacophore secretoglobin odorant-binding protein chemical communication pheromone N-phenyl-1-naphthylamine in silico docking protein–ligand interactions 2D interaction maps ligand-binding assays protein-ligand complexes dataset clustering structural alignment refinement PD-1/PD-L1 immune checkpoint inhibitors biphenyl-conjugated bromotyrosine amino acid conjugation amino-X in silico simulation IC50 thema EDItEUR::G Reference, Information and Interdisciplinary subjects::GP Research and information: general thema EDItEUR::P Mathematics and Science::PS Biology, life sciences thema EDItEUR::P Mathematics and Science::PS Biology, life sciences::PSB Biochemistry Recent Developments on Protein–Ligand Interactions |
| title | Recent Developments on Protein–Ligand Interactions |
| title_full | Recent Developments on Protein–Ligand Interactions |
| title_fullStr | Recent Developments on Protein–Ligand Interactions |
| title_full_unstemmed | Recent Developments on Protein–Ligand Interactions |
| title_short | Recent Developments on Protein–Ligand Interactions |
| title_sort | recent developments on protein ligand interactions |
| topic | pimaricin thioesterase protein-substrate interaction macrocyclization molecular dynamics (MD) simulation pre-reaction state folate folate receptor peptide conjugation click reaction biolayer interferometry acetylcholinesterase resistance organophosphorus pesticides molecular modeling lepidopterous insects conserved patterns similarity 3D-patterns epigenetics protein-RNA interaction RRM domain inhibitor NMR fragment-based screening TDP-43 galectin-1 gulopyranosides fluorescence polarization benzamide selective phospholipase C gamma 1 SLP76 virtual screening pharmacophore mapping molecular docking molecular dynamics caspase inhibition protein-ligand binding free energy Monte Carlo sampling docking and scoring molecular conformational sampling procollagen C-proteinase enhancer-1 glycosaminoglycans computational analysis of protein-glycosaminoglycan interactions calcium ions fragment-based docking protein–ligand analysis drug discovery and design structure–activity relationships bioremediation High Energy Molecules HMX protein design nitroreductase flavoprotein substrate specificity pharmacophore secretoglobin odorant-binding protein chemical communication pheromone N-phenyl-1-naphthylamine in silico docking protein–ligand interactions 2D interaction maps ligand-binding assays protein-ligand complexes dataset clustering structural alignment refinement PD-1/PD-L1 immune checkpoint inhibitors biphenyl-conjugated bromotyrosine amino acid conjugation amino-X in silico simulation IC50 thema EDItEUR::G Reference, Information and Interdisciplinary subjects::GP Research and information: general thema EDItEUR::P Mathematics and Science::PS Biology, life sciences thema EDItEUR::P Mathematics and Science::PS Biology, life sciences::PSB Biochemistry |
| topic_facet | pimaricin thioesterase protein-substrate interaction macrocyclization molecular dynamics (MD) simulation pre-reaction state folate folate receptor peptide conjugation click reaction biolayer interferometry acetylcholinesterase resistance organophosphorus pesticides molecular modeling lepidopterous insects conserved patterns similarity 3D-patterns epigenetics protein-RNA interaction RRM domain inhibitor NMR fragment-based screening TDP-43 galectin-1 gulopyranosides fluorescence polarization benzamide selective phospholipase C gamma 1 SLP76 virtual screening pharmacophore mapping molecular docking molecular dynamics caspase inhibition protein-ligand binding free energy Monte Carlo sampling docking and scoring molecular conformational sampling procollagen C-proteinase enhancer-1 glycosaminoglycans computational analysis of protein-glycosaminoglycan interactions calcium ions fragment-based docking protein–ligand analysis drug discovery and design structure–activity relationships bioremediation High Energy Molecules HMX protein design nitroreductase flavoprotein substrate specificity pharmacophore secretoglobin odorant-binding protein chemical communication pheromone N-phenyl-1-naphthylamine in silico docking protein–ligand interactions 2D interaction maps ligand-binding assays protein-ligand complexes dataset clustering structural alignment refinement PD-1/PD-L1 immune checkpoint inhibitors biphenyl-conjugated bromotyrosine amino acid conjugation amino-X in silico simulation IC50 thema EDItEUR::G Reference, Information and Interdisciplinary subjects::GP Research and information: general thema EDItEUR::P Mathematics and Science::PS Biology, life sciences thema EDItEUR::P Mathematics and Science::PS Biology, life sciences::PSB Biochemistry |
| url | ONIX_20220506_9783036533940_135 |