AI Medical Compendium Topic:
Molecular Docking Simulation

Clear Filters Showing 471 to 480 of 597 articles

Specialized oxygenated heterocyclics from Villorita cyprinoides with cyclooxygenase-2 and 5-lipoxygenase inhibitory properties.

Food research international (Ottawa, Ont.) Dec 28, 2017
Villorita cyprinoides is traditional seafood in the coastal regions of Arabian Sea. Bioactivity-guided purification of ethyl acetate:methanol extract of V. cyprinoides resulted in the identification of two O-spirocyclic ether derivatives (1-2) along ...
Seafood Lipoxygenase Biological Products Cyclooxygenase 2 Inhibitors Structure-Activity Relationship Lipoxygenase Inhibitors Arachidonate 5-Lipoxygenase Molecular Structure Cyclooxygenase 2 Oxygen Bivalvia Humans Animals Molecular Docking Simulation Antioxidants
View on PubMed DOI

New insights into the efficiency of thymol synergistic effect with p-cymene in inhibiting advanced glycation end products: A multi-way analysis based on spectroscopic and electrochemical methods in combination with molecular docking study.

Journal of pharmaceutical and biomedical analysis Dec 24, 2017
Protein glycation in the body is one of the main reasons of diabetes complications. The electrochemical studies on the inhibitory mechanism of glycation are rather scarce. Thus, it is important to investigate the role of electrochemistry in the glyca...
Kinetics Molecular Docking Simulation Cymenes Lysine Drug Synergism Protein Binding Thymol Hypoglycemic Agents Serum Albumin, Bovine Monoterpenes Glycosylation Binding Sites Protein Processing, Post-Translational Glycation End Products, Advanced Arginine Spectrophotometry, Ultraviolet Structure-Activity Relationship Protein Conformation Electrochemical Techniques
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...
Hydrogen Bonding Dihydropteroate Synthase Quinoxalines Levofloxacin Yersinia pestis Molecular Structure Hydrophobic and Hydrophilic Interactions Catalytic Domain Gram-Negative Bacteria Gram-Positive Bacteria Drug Design Anti-Bacterial Agents Microbial Sensitivity Tests Molecular Docking Simulation Protein Binding Structure-Activity Relationship
View on PubMed DOI

Modern drug design: the implication of using artificial neuronal networks and multiple molecular dynamic simulations.

Journal of computer-aided molecular design Nov 13, 2017
We report the implementation of molecular modeling approaches developed as a part of the 2016 Grand Challenge 2, the blinded competition of computer aided drug design technologies held by the D3R Drug Design Data Resource ( https://drugdesigndata.org...
Humans Neural Networks, Computer Molecular Dynamics Simulation Ligands Protein Conformation Machine Learning Receptors, Cytoplasmic and Nuclear Molecular Docking Simulation Binding Sites Computer-Aided Design Drug Design Protein Binding
View on PubMed DOI

Supervised machine learning techniques to predict binding affinity. A study for cyclin-dependent kinase 2.

Biochemical and biophysical research communications Oct 7, 2017
Here we report the development of a machine-learning model to predict binding affinity based on the crystallographic structures of protein-ligand complexes. We used an ensemble of crystallographic structures (resolution better than 1.5 Å resolution) ...
Protein Kinase Inhibitors Thermodynamics Cyclin-Dependent Kinase 2 Supervised Machine Learning Ligands Inhibitory Concentration 50 Datasets as Topic Humans Molecular Docking Simulation Drug Design Antineoplastic Agents ROC Curve Databases, Protein
View on PubMed DOI

modeling of the cryptic E2∼ubiquitin-binding site of E6-associated protein (E6AP)/UBE3A reveals the mechanism of polyubiquitin chain assembly.

The Journal of biological chemistry Sep 18, 2017
To understand the mechanism for assembly of Lys-linked polyubiquitin degradation signals, we previously demonstrated that the E6AP/UBE3A ligase harbors two functionally distinct E2∼ubiquitin-binding sites: a high-affinity Site 1 required for E6AP Cys...
Ubiquitin Ubiquitination Protein Multimerization Isoenzymes Point Mutation Amino Acid Substitution Recombinant Fusion Proteins Binding Sites Mutagenesis, Site-Directed Ubiquitin-Conjugating Enzymes Cattle Computational Biology Models, Molecular Iodine Radioisotopes Expert Systems Biocatalysis Protein Conformation Cysteine Ubiquitin-Protein Ligases Humans Animals Molecular Docking Simulation
View on PubMed DOI

Convex-PL: a novel knowledge-based potential for protein-ligand interactions deduced from structural databases using convex optimization.

Journal of computer-aided molecular design Sep 18, 2017
We present a novel optimization approach to train a free-shape distance-dependent protein-ligand scoring function called Convex-PL. We do not impose any functional form of the scoring function. Instead, we decompose it into a polynomial basis and ded...
Molecular Docking Simulation Drug Design Protein Binding Proteins Databases, Protein Humans Machine Learning Algorithms Protein Conformation Binding Sites Structure-Activity Relationship Molecular Structure Knowledge Bases Ligands
View on PubMed DOI

A Computational-Based Method for Predicting Drug-Target Interactions by Using Stacked Autoencoder Deep Neural Network.

Journal of computational biology : a journal of computational molecular cell biology Sep 11, 2017
Identifying the interaction between drugs and target proteins is an important area of drug research, which provides a broad prospect for low-risk and faster drug development. However, due to the limitations of traditional experiments when revealing d...
Protein Binding Databases, Chemical Sequence Analysis, Protein Reproducibility of Results Molecular Docking Simulation Deep Learning
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...
Humans Animals Molecular Docking Simulation Cattle Oligopeptides Angiotensin-Converting Enzyme Inhibitors Quantitative Structure-Activity Relationship Computational Biology Protein Conformation Peptide Fragments Dietary Supplements Dipeptides Peptidyl-Dipeptidase A Hydrogen Bonding Antihypertensive Agents Hydrophobic and Hydrophilic Interactions Models, Molecular Proteolysis Expert Systems Binding Sites Catalytic Domain Milk Proteins
View on PubMed DOI

Machine Learning Consensus Scoring Improves Performance Across Targets in Structure-Based Virtual Screening.

Journal of chemical information and modeling Jul 12, 2017
In structure-based virtual screening, compound ranking through a consensus of scores from a variety of docking programs or scoring functions, rather than ranking by scores from a single program, provides better predictive performance and reduces targ...
Drug Evaluation, Preclinical Molecular Targeted Therapy Molecular Docking Simulation User-Computer Interface Proteins Benchmarking Machine Learning
View on PubMed DOI
Popular Topics
Recent Journals