AIMC Topic: Enzyme Inhibitors

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SAR study on inhibitors of GIIA secreted phospholipase A using machine learning methods.

Chemical biology & drug design Feb 4, 2019
GIIA secreted phospholipase A (GIIA sPLA ) is a potent target for drug discovery. To distinguish the activity level of the inhibitors of GIIA sPLA , we built 24 classification models by three machine learning algorithms including support vector machi...
Cluster Analysis Structure-Activity Relationship Principal Component Analysis Enzyme Inhibitors Group II Phospholipases A2 Humans Machine Learning
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Application of molecular docking and PSO-SVR intelligent approaches in antimalarial activity prediction of enantiomeric cycloguanil analogues.

SAR and QSAR in environmental research Nov 1, 2018
A series of antifolate compounds, i.e. 1-(4-chlorophenyl)-6,6-dimethyl-1,3,5-triazine-2,4-diamine, or cycloguanil analogues, have shown effective inhibiting properties against Plasmodium falciparum dihydrofolate reductase (PfDHFR). In this work, the ...
Stereoisomerism Folic Acid Antagonists Substrate Specificity Triazines Molecular Structure Antimalarials Enzyme Inhibitors Quantitative Structure-Activity Relationship Machine Learning Algorithms Proguanil Reproducibility of Results Tetrahydrofolate Dehydrogenase Molecular Docking Simulation Protein Binding Plasmodium falciparum
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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...
Alcohol Oxidoreductases Helicobacter pylori Crystallography, X-Ray Anti-Bacterial Agents Drug Evaluation, Preclinical Protein Conformation Molecular Docking Simulation Enzyme Inhibitors Microbial Sensitivity Tests Catalytic Domain Computational Biology
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Amino acid conjugated antimicrobial drugs: Synthesis, lipophilicity- activity relationship, antibacterial and urease inhibition activity.

European journal of medicinal chemistry Dec 29, 2017
Present work describes the in vitro antibacterial evaluation of some new amino acid conjugated antimicrobial drugs. Structural modification was attempted on the three existing antimicrobial pharmaceuticals namely trimethoprim, metronidazole, isoniazi...
Anti-Bacterial Agents Structure-Activity Relationship Molecular Structure Amino Acids Enzyme Inhibitors Urease Microbial Sensitivity Tests Bacillus Escherichia coli Isoniazid Staphylococcus aureus Trimethoprim Dose-Response Relationship, Drug Metronidazole Pseudomonas aeruginosa Salmonella typhi Hydrophobic and Hydrophilic Interactions
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From word models to executable models of signaling networks using automated assembly.

Molecular systems biology Nov 24, 2017
Word models (natural language descriptions of molecular mechanisms) are a common currency in spoken and written communication in biomedicine but are of limited use in predicting the behavior of complex biological networks. We present an approach to b...
Humans Neural Networks, Computer Computer Simulation Cell Line, Tumor Gene Expression Regulation, Neoplastic Models, Genetic Signal Transduction Language Melanoma Skin Neoplasms Antineoplastic Agents Proto-Oncogene Proteins B-raf Vemurafenib Enzyme Inhibitors Drug Resistance, Neoplasm Tumor Suppressor Protein p53 Proto-Oncogene Proteins p21(ras) Natural Language Processing DNA Damage Sulfonamides Indoles
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Commercial glucometer as signal transducer for simple evaluation of DNA methyltransferase activity and inhibitors screening.

Analytica chimica acta Nov 23, 2017
DNA methyltransferase (MTase) plays an important role in many biological processes and has been recognized as a predictive cancer biomarker far before other signs of malignancy and a therapeutic target in cancer treatment. Thus simple and sensitive d...
Blood Glucose Self-Monitoring Enzyme Inhibitors Enzyme Assays DNA-Cytosine Methylases Humans Antineoplastic Agents Biosensing Techniques Signal Transduction DNA Methylation Limit of Detection Equipment Design Drug Evaluation, Preclinical
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Integrating DNA structure switch with branched hairpins for the detection of uracil-DNA glycosylase activity and inhibitor screening.

Talanta Nov 22, 2017
The detection of uracil-DNA glycosylase (UDG) activity is pivotal for its biochemical studies and the development of drugs for UDG-related diseases. Here, we explored an integrated DNA structure switch for high sensitive detection of UDG activity. Th...
Humans MCF-7 Cells DNA Limit of Detection Spectrometry, Fluorescence Fluorescent Dyes Oligonucleotides HeLa Cells Uracil-DNA Glycosidase G-Quadruplexes High-Throughput Screening Assays Base Pairing Thiazoles Inverted Repeat Sequences Enzyme Inhibitors Benzothiazoles
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Self-primer and self-template recycle rolling circle amplification strategy for sensitive detection of uracil-DNA glycosylase activity.

Analytica chimica acta Nov 22, 2017
Sensitive and accurate detection of uracil-DNA glycosylase (UDG) activity is available for evaluating and validating their function in uracil base-excision repair (UBER) pathway and clinical diagnosis. Here, a sensitive and accurate method for UDG ac...
HeLa Cells Enzyme Inhibitors Enzyme Assays Uracil-DNA Glycosidase Humans Biosensing Techniques Nucleic Acid Amplification Techniques Limit of Detection
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Improving virtual screening predictive accuracy of Human kallikrein 5 inhibitors using machine learning models.

Computational biology and chemistry May 29, 2017
The readily available high throughput screening (HTS) data from the PubChem database provides an opportunity for mining of small molecules in a variety of biological systems using machine learning techniques. From the thousands of available molecular...
Small Molecule Libraries High-Throughput Screening Assays Enzyme Inhibitors Quantitative Structure-Activity Relationship Kallikreins Humans Machine Learning Models, Molecular Drug Evaluation, Preclinical
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The effects of Ficus carica on the activity of enzymes related to metabolic syndrome.

Journal of food and drug analysis Apr 22, 2017
The present study aimed to investigate the effects of the various parts of Ficus carica L. (figs) on antioxidant, antidiabetic, and antiobesogenic effects in vitro. Fruit, leaves, and stembark of the F. carica plant were sequentially extracted using ...
alpha-Glucosidases Ficus Enzyme Activation Humans Molecular Structure Plant Extracts Gas Chromatography-Mass Spectrometry Metabolic Syndrome Enzyme Inhibitors Polyphenols alpha-Amylases Phytochemicals
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