AIMC Topic: Sulfonamides

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Synthesis, Docking, and Machine Learning Studies of Some Novel Quinolinesulfonamides-Triazole Hybrids with Anticancer Activity.

Molecules (Basel, Switzerland) Jul 2, 2024
In the presented work, a series of 22 hybrids of 8-quinolinesulfonamide and 1,4-disubstituted triazole with antiproliferative activity were designed and synthesised. The title compounds were designed using molecular modelling techniques. For this pur...
Humans Machine Learning Molecular Structure Molecular Dynamics Simulation Sulfonamides Triazoles Quinolines Molecular Docking Simulation Antineoplastic Agents Cell Line, Tumor Cell Proliferation Structure-Activity Relationship
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A deep learning algorithm to translate and classify cardiac electrophysiology.

eLife Jul 2, 2021
The development of induced pluripotent stem cell-derived cardiomyocytes (iPSC-CMs) has been a critical in vitro advance in the study of patient-specific physiology, pathophysiology, and pharmacology. We designed a new deep learning multitask network ...
Induced Pluripotent Stem Cells Humans Electrophysiologic Techniques, Cardiac ERG1 Potassium Channel Algorithms Computer Simulation Phenethylamines Deep Learning Myocytes, Cardiac Action Potentials Gene Expression Regulation Cell Differentiation Electrophysiological Phenomena Models, Biological Sulfonamides
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Deep-learning based repurposing of FDA-approved drugs against dihydrofolate reductase and molecular dynamics study.

Journal of biomolecular structure & dynamics Apr 21, 2021
causes the fatal fungal bloodstream infection in humans called Candidiasis. Most of the species are resistant to the antifungals used to treat them. Drug-resistant poses very serious public health issues. To overcome this, the development of effec...
Candida albicans Cyclopropanes Drug Repositioning Candidiasis Antifungal Agents Humans Molecular Docking Simulation Deep Learning United States Tetrahydrofolate Dehydrogenase Benzodioxoles Lactams, Macrocyclic Drug Approval Rifampin Folic Acid Antagonists Aminopyridines Molecular Dynamics Simulation Sulfonamides United States Food and Drug Administration Proline
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Prediction of biological activity of compounds containing a 1,3,5-triazinyl sulfonamide scaffold by artificial neural networks using simple molecular descriptors.

Bioorganic chemistry Dec 19, 2020
Simple molecular descriptors of extensive series of 1,3,5-triazinyl sulfonamide derivatives, based on the structure of sulfonamides and their physicochemical properties, were designed and calculated. These descriptors were successfully applied as inp...
Antigens, Neoplasm Sulfonamides Triazines Carbonic Anhydrase II Carbonic Anhydrase IX Humans Neural Networks, Computer Drug Design Carbonic Anhydrase Inhibitors
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Mechanism of baricitinib supports artificial intelligence-predicted testing in COVID-19 patients.

EMBO molecular medicine Jun 24, 2020
Baricitinib is an oral Janus kinase (JAK)1/JAK2 inhibitor approved for the treatment of rheumatoid arthritis (RA) that was independently predicted, using artificial intelligence (AI) algorithms, to be useful for COVID-19 infection via proposed anti-c...
Azetidines Coronavirus Infections COVID-19 Drug Treatment Pyrazoles Protein Kinase Inhibitors Purines Spheroids, Cellular Intracellular Signaling Peptides and Proteins Betacoronavirus Pneumonia, Viral Protein Serine-Threonine Kinases Drug Repositioning Leukocytes Sulfonamides Drug Evaluation, Preclinical Male Middle Aged Antiviral Agents Liver Cytokines Humans Female Artificial Intelligence SARS-CoV-2 Pandemics Aged COVID-19 Adult
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Applications of machine learning in decision analysis for dose management for dofetilide.

PloS one Dec 31, 2019
BACKGROUND: Initiation of the antiarrhythmic medication dofetilide requires an FDA-mandated 3 days of telemetry monitoring due to heightened risk of toxicity within this time period. Although a recommended dose management algorithm for dofetilide exi...
Middle Aged Dose-Response Relationship, Drug Sulfonamides Anti-Arrhythmia Agents Phenethylamines Machine Learning Decision Support Techniques Female Aged Male Humans
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Robotic-assisted dynamic large drop microextraction.

Journal of chromatography. A Aug 11, 2019
By proper design of an innovative extraction device, a lab-made multipurpose autosampler was exploited in the automated performance of the dynamic large drops based microextraction. The pluses of this new analytical strategy were demonstrated in the ...
Water Pollutants Robotics Liquid Phase Microextraction Anti-Bacterial Agents Sulfonamides Chromatography, Liquid Fluoroquinolones Tandem Mass Spectrometry
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Classification of drug-induced hERG potassium-channel block from electrocardiographic T-wave features using artificial neural networks.

Annals of noninvasive electrocardiology : the official journal of the International Society for Holter and Noninvasive Electrocardiology, Inc Jul 26, 2019
BACKGROUND: Human ether-à-go-go-related gene (hERG) potassium-channel block represents a harmful side effect of drug therapy that may cause torsade de pointes (TdP). Analysis of ventricular repolarization through electrocardiographic T-wave features ...
Humans Neural Networks, Computer Electrocardiography Sulfonamides Phenethylamines Ether-A-Go-Go Potassium Channels Potassium Channel Blockers
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Ritonavir-boosted paritaprevir, ombitasvir plus ribavirin could improve eGFR in patients with renal impairment and HCV: an Egyptian cohort.

Expert review of gastroenterology & hepatology Nov 13, 2018
BACKGROUND: The present study aimed at evaluation of changes in estimated glomerular filtration rate (eGFR) among chronic Hepatitis C virus (HCV) patients with chronic kidney disease (CKD) Stages 3-5 who were treated with 12 weeks of ritonavir-booste...
Proline Drug Therapy, Combination Hepatitis C, Chronic Valine Anilides Recovery of Function Egypt Sulfonamides Hepacivirus Viral Load Time Factors Carbamates Antiviral Agents Lactams, Macrocyclic Genotype Young Adult Macrocyclic Compounds Kidney Adult Ribavirin Renal Insufficiency, Chronic Male Sustained Virologic Response Treatment Outcome Middle Aged Humans Glomerular Filtration Rate Renal Dialysis Prospective Studies Cyclopropanes Female Aged
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Dihydropteroate synthase based sensor for screening multi-sulfonamides residue and its comparison with broad-specific antibody based immunoassay by molecular modeling analysis.

Analytica chimica acta Nov 8, 2018
A biosensor that could simultaneously detect multi-analyte as many as in a single test is more favored when facing lots of samples for screening purpose. In such a biosensor, the recognition element with broad specificity and highly affinity is a key...
Sulfonamides Milk Dihydropteroate Synthase Animals Biosensing Techniques Antibodies, Monoclonal Models, Molecular Immunoassay
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