AIMC Topic: Catalytic Domain

Clear Filters Showing 31 to 40 of 42 articles

Integration of virtual screening and susceptibility test to discover active-site subpocket-specific biogenic inhibitors of Helicobacter pylori shikimate dehydrogenase.

International microbiology : the official journal of the Spanish Society for Microbiology Aug 24, 2018
Shikimate dehydrogenase (HpSDH) (EC 1.1.1.25) is a key enzyme in the shikimate pathway of Helicobacter pylori (H. pylori), which catalyzes the NADPH-dependent reversible reduction of 3-dehydroshikimate to shikimate. Targeting HpSDH has been recognize...
Computational Biology Anti-Bacterial Agents Catalytic Domain Helicobacter pylori Molecular Docking Simulation Alcohol Oxidoreductases Drug Evaluation, Preclinical Microbial Sensitivity Tests Crystallography, X-Ray Enzyme Inhibitors Protein Conformation
View on PubMed DOI

Design, synthesis, antibacterial evaluation and molecular docking studies of some new quinoxaline derivatives targeting dihyropteroate synthase enzyme.

Bioorganic chemistry Dec 5, 2017
Development of new antimicrobial agents is a good solution to overcome drug-resistance problems. From this perspective, new quinoxaline derivatives bearing various bioactive heterocyclic moieties (thiadiazoles, oxadiazoles, pyrazoles and thiazoles) w...
Catalytic Domain Anti-Bacterial Agents Gram-Negative Bacteria Molecular Docking Simulation Dihydropteroate Synthase Protein Binding Drug Design Gram-Positive Bacteria Quinoxalines Structure-Activity Relationship Microbial Sensitivity Tests Hydrogen Bonding Levofloxacin Molecular Structure Yersinia pestis Hydrophobic and Hydrophilic Interactions
View on PubMed DOI

In silico identification of milk antihypertensive di- and tripeptides involved in angiotensin I-converting enzyme inhibitory activity.

Nutrition research (New York, N.Y.) Jul 28, 2017
Identification of bioactive milk peptides could improve food technology through improved selection of food supplements with a focus on antihypertensive properties. We hypothesized that angiotensin I-converting enzyme (ACE) inhibitory activities of mi...
Animals Molecular Docking Simulation Cattle Computational Biology Humans Binding Sites Milk Proteins Catalytic Domain Oligopeptides Angiotensin-Converting Enzyme Inhibitors Quantitative Structure-Activity Relationship Peptide Fragments Protein Conformation Dipeptides Hydrogen Bonding Hydrophobic and Hydrophilic Interactions Peptidyl-Dipeptidase A Dietary Supplements Expert Systems Proteolysis Antihypertensive Agents Models, Molecular
View on PubMed DOI

Discriminating between HuR and TTP binding sites using the k-spectrum kernel method.

PloS one Mar 23, 2017
BACKGROUND: The RNA binding proteins (RBPs) human antigen R (HuR) and Tristetraprolin (TTP) are known to exhibit competitive binding but have opposing effects on the bound messenger RNA (mRNA). How cells discriminate between the two proteins is an in...
ELAV-Like Protein 1 Tristetraprolin Models, Theoretical Support Vector Machine Catalytic Domain Binding Sites Humans
View on PubMed DOI

Classifying kinase conformations using a machine learning approach.

BMC bioinformatics Feb 2, 2017
BACKGROUND: Signaling proteins such as protein kinases adopt a diverse array of conformations to respond to regulatory signals in signaling pathways. Perhaps the most fundamental conformational change of a kinase is the transition between active and ...
Machine Learning Models, Molecular Protein Kinases Catalytic Domain Protein Conformation
View on PubMed DOI

Synthesis and antimicrobial studies of novel derivatives of 4-(4-formyl-3-phenyl-1H-pyrazol-1-yl)benzoic acid as potent anti-Acinetobacter baumannii agents.

Bioorganic & medicinal chemistry letters Dec 29, 2016
Microbial resistance to antibiotics is a global concern. The World Health Organization (WHO) has identified antimicrobial resistance as one the three greatest threats for human beings in the 21st century. Without urgent and coordinated action, the wo...
Binding Sites Anti-Infective Agents Benzoic Acid Molecular Docking Simulation Pyrazoles Microbial Sensitivity Tests Gram-Negative Bacteria Drug Resistance, Multiple, Bacterial Gram-Positive Bacteria Structure-Activity Relationship Catalytic Domain Acinetobacter baumannii
View on PubMed DOI

Development of 3D-QSAR Model for Acetylcholinesterase Inhibitors Using a Combination of Fingerprint, Molecular Docking, and Structure-Based Pharmacophore Approaches.

Toxicological sciences : an official journal of the Society of Toxicology Jul 21, 2015
Acetylcholinesterase (AChE), a serine hydrolase vital for regulating the neurotransmitter acetylcholine in animals, has been used as a target for drugs and pesticides. With the increasing availability of AChE crystal structures, with or without ligan...
Humans Expert Systems Catalytic Domain Molecular Docking Simulation Artificial Intelligence Insecticides Molecular Conformation Imaging, Three-Dimensional Animals Quantitative Structure-Activity Relationship Binding Sites Ligands Computational Biology Nerve Tissue Proteins Peptide Mapping Databases, Protein Acetylcholinesterase Nootropic Agents Models, Molecular Cholinesterase Inhibitors GPI-Linked Proteins
View on PubMed DOI

The study of dual COX-2/5-LOX inhibitors by using electronic-topological approach based on data on the ligand-receptor interactions.

Journal of molecular graphics & modelling Jun 19, 2015
Structural and electronic factors influencing selective inhibition of cyclooxygenase-2 and 5-lipoxygenase (COX-2/5-LOX) were studied by using Electronic-Topological Method combined with Neural Networks (ETM-NN), molecular docking, and Density Functio...
Humans Neural Networks, Computer Algorithms Substrate Specificity Molecular Docking Simulation Protein Binding Structure-Activity Relationship Molecular Structure Catalytic Domain Arachidonate 5-Lipoxygenase Cyclooxygenase 2 Lipoxygenase Inhibitors Quantum Theory Ligands Cyclooxygenase 2 Inhibitors Datasets as Topic
View on PubMed DOI

SCREEN: A Graph-based Contrastive Learning Tool to Infer Catalytic Residues and Assess Enzyme Mutations.

Genomics, proteomics & bioinformatics Jan 15, 2025
The accurate identification of catalytic residues contributes to our understanding of enzyme functions in biological processes and pathways. The increasing number of protein sequences necessitates computational tools for the automated prediction of c...
Computational Biology Mutation Catalytic Domain Humans Enzymes Neural Networks, Computer Machine Learning Software
View on PubMed DOI

Int&in: A machine learning-based web server for active split site identification in inteins.

Protein science : a publication of the Protein Society Jun 1, 2024
Inteins are proteins that excise themselves out of host proteins and ligate the flanking polypeptides in an auto-catalytic process called protein splicing. In nature, inteins are either contiguous or split. In the case of split inteins, the two fragm...
Internet Catalytic Domain Inteins Protein Splicing Machine Learning Software
View on PubMed DOI
Popular Topics
Recent Journals