Choose an application

• Reference Manager
• EndNote
• RefWorks (Direct export to RefWorks)

PHOSPHOLIPASE C --- STRUCTURE-ACTIVITY RELATIONSHIP --- PHOSPHOLIPASE C --- STRUCTURE-ACTIVITY RELATIONSHIP

Choose an application

• Reference Manager
• EndNote
• RefWorks (Direct export to RefWorks)

Even though initially considered as a passive means for storing energy, lipids are now regarded as multifaceted molecules with crucial structural and functional activities. For instance, some of them play essential roles as key components of cell membranes whereas others act as signaling molecules in the regulation of cell homeostasis. In recent years, lipid research has attracted increasing interest because of the involvement of this class of compounds in human health. Indeed, a plethora of pathological conditions are characterized by alterations in lipid metabolism, such as cardiovascular diseases and brain disorders. This Special Issue is a collection of papers from different experts in lipid research, with the aim of providing new insights into the physiopathological involvement of lipids and their impact on human health. This collection also demonstrates the usefulness of interdisciplinary approaches in the development of novel methods to study and manipulate lipid metabolism, which may represent an attractive target for designing effective therapeutic strategies to counteract numerous pathologies.

Medicine --- neutral sphingomyelinase --- radiation --- sphingomyelin metabolism --- pathology --- cell signaling --- brain --- adipose tissue --- breast cancer --- epinephrine --- breast reconstruction --- epicardial fat thickness --- visceral fat thickness --- high-sensitivity c-reactive protein --- leptin --- gender --- female --- hippocampus --- frontal cortex --- adiponectin --- haptoglobin --- lipocalin --- BDNF --- synaptic proteins --- phosphatidylinositol 4,5-bisphosphate --- phospholipase C --- cholesterol --- high-cholesterol diet --- BET proteins --- cell proliferation --- epigenetics --- HMGCR --- JQ1 --- LDLr --- lipid metabolism --- SREBP --- TMEM97 --- atherosclerosis --- diabetes mellitus --- cardiovascular disease --- chronic inflammation --- hyperglycemia --- mutations --- lipid --- fatty acid --- glyceride --- steroid --- phospholipid --- oral drug absorption --- prodrug --- phospholipase A2 (PLA2) --- acid sphingomyelinase --- SOD --- liver --- eicosanoids --- ischemic stroke --- ischemia --- lipoproteins --- polyunsaturated fatty acids --- angiogenesis --- high-density lipoprotein --- endothelial cell --- metabolism --- metabolic reprogramming --- pulmonary fibrosis --- lipid mediators --- sphingolipids --- sphingosine-1-phosphate --- sphingosine kinase 1 --- prostaglandins --- lysophosphatidic acid --- autotaxin --- G-protein coupled receptors --- lysocardiolipin acyltransferase --- phospholipase D --- oxidized phospholipids --- DNA damage response --- double strand breaks --- ATM --- ionizing radiation --- metabolic stress --- oxidative stress --- p53 --- nuclear sphingolipids --- lipophagy --- lipolysis --- lipid droplets --- lipid storage diseases --- lipid metabolism diseases --- mTORC1 --- TFEB --- Cholesterol --- Fatty acids --- Lipid mediators --- Lipids --- Lipophagy --- Sphingolipids --- neutral sphingomyelinase --- radiation --- sphingomyelin metabolism --- pathology --- cell signaling --- brain --- adipose tissue --- breast cancer --- epinephrine --- breast reconstruction --- epicardial fat thickness --- visceral fat thickness --- high-sensitivity c-reactive protein --- leptin --- gender --- female --- hippocampus --- frontal cortex --- adiponectin --- haptoglobin --- lipocalin --- BDNF --- synaptic proteins --- phosphatidylinositol 4,5-bisphosphate --- phospholipase C --- cholesterol --- high-cholesterol diet --- BET proteins --- cell proliferation --- epigenetics --- HMGCR --- JQ1 --- LDLr --- lipid metabolism --- SREBP --- TMEM97 --- atherosclerosis --- diabetes mellitus --- cardiovascular disease --- chronic inflammation --- hyperglycemia --- mutations --- lipid --- fatty acid --- glyceride --- steroid --- phospholipid --- oral drug absorption --- prodrug --- phospholipase A2 (PLA2) --- acid sphingomyelinase --- SOD --- liver --- eicosanoids --- ischemic stroke --- ischemia --- lipoproteins --- polyunsaturated fatty acids --- angiogenesis --- high-density lipoprotein --- endothelial cell --- metabolism --- metabolic reprogramming --- pulmonary fibrosis --- lipid mediators --- sphingolipids --- sphingosine-1-phosphate --- sphingosine kinase 1 --- prostaglandins --- lysophosphatidic acid --- autotaxin --- G-protein coupled receptors --- lysocardiolipin acyltransferase --- phospholipase D --- oxidized phospholipids --- DNA damage response --- double strand breaks --- ATM --- ionizing radiation --- metabolic stress --- oxidative stress --- p53 --- nuclear sphingolipids --- lipophagy --- lipolysis --- lipid droplets --- lipid storage diseases --- lipid metabolism diseases --- mTORC1 --- TFEB --- Cholesterol --- Fatty acids --- Lipid mediators --- Lipids --- Lipophagy --- Sphingolipids

Choose an application

• Reference Manager
• EndNote
• RefWorks (Direct export to RefWorks)

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.

Research & information: general --- Biology, life sciences --- Biochemistry --- 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

Choose an application

• Reference Manager
• EndNote
• RefWorks (Direct export to RefWorks)

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.

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