AIMC Topic: Structure-Activity Relationship

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Machine learning and docking models for Mycobacterium tuberculosis topoisomerase I.

Tuberculosis (Edinburgh, Scotland) Jan 20, 2017
There is a shortage of compounds that are directed towards new targets apart from those targeted by the FDA approved drugs used against Mycobacterium tuberculosis. Topoisomerase I (Mttopo I) is an essential mycobacterial enzyme and a promising target...
DNA Topoisomerases, Type I Drug Design Topoisomerase I Inhibitors Dose-Response Relationship, Drug Structure-Activity Relationship Molecular Targeted Therapy Protein Conformation Tuberculosis Mycobacterium smegmatis Mycobacterium tuberculosis Humans Bayes Theorem Antitubercular Agents Machine Learning Molecular Docking Simulation Computer-Aided Design
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Nano Random Forests to mine protein complexes and their relationships in quantitative proteomics data.

Molecular biology of the cell Jan 5, 2017
Ever-increasing numbers of quantitative proteomics data sets constitute an underexploited resource for investigating protein function. Multiprotein complexes often follow consistent trends in these experiments, which could provide insights about thei...
Machine Learning Computer Simulation Datasets as Topic Adenosine Triphosphatases Multiprotein Complexes Kinetochores Proteomics Structure-Activity Relationship DNA-Binding Proteins
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Synthesis of new analogs of AKBA and evaluation of their anti-inflammatory activities.

Bioorganic & medicinal chemistry Dec 29, 2016
A new series of 11-keto-β-boswellic acid and 3-O-acetyl-11-keto-β-boswellic acid analogs (5, 7, 8, 10, 13, 18a-d, 27a-c, 28a-d) were synthesized by modification of hydroxyl and acid functional moieties of boswellic acids. The structures of these anal...
Humans Dose-Response Relationship, Drug Structure-Activity Relationship Arachidonate 5-Lipoxygenase Anti-Inflammatory Agents, Non-Steroidal Lipoxygenase Inhibitors Molecular Structure Triterpenes
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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...
Gram-Positive Bacteria Binding Sites Benzoic Acid Pyrazoles Gram-Negative Bacteria Structure-Activity Relationship Catalytic Domain Acinetobacter baumannii Microbial Sensitivity Tests Drug Resistance, Multiple, Bacterial Anti-Infective Agents Molecular Docking Simulation
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Anticancer and anti-inflammatory activities of girinimbine isolated from .

Drug design, development and therapy Dec 28, 2016
Therapy that directly targets apoptosis and/or inflammation could be highly effective for the treatment of cancer. is an edible herb that has been traditionally used for cancer treatment as well as inflammation. Here, we describe that girinimbine, a...
Cell Survival Antineoplastic Agents, Phytogenic Drug Screening Assays, Antitumor Zebrafish Alkaloids Structure-Activity Relationship Anti-Inflammatory Agents, Non-Steroidal Cell Proliferation Apoptosis Lipopolysaccharides Dose-Response Relationship, Drug Animals Mice Nitric Oxide Humans Cytokines HT29 Cells Tumor Cells, Cultured Murraya
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Sulfonamide-based non-alkyne LpxC inhibitors as Gram-negative antibacterial agents.

Bioorganic & medicinal chemistry letters Dec 24, 2016
We attempted to optimize sulfonamide-based non-alkyne LpxC inhibitors by focusing on improvements in enzyme inhibitory and antibacterial activity. It was discovered that inhibitors possessing 2-aryl benzofuran as a hydrophobe exhibited good activity....
Sulfonamides Gram-Negative Bacteria Anti-Bacterial Agents Amidohydrolases Drug Resistance, Bacterial Microbial Sensitivity Tests Structure-Activity Relationship
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Pectic Oligosaccharide from tomato exhibiting anticancer potential on a gastric cancer cell line: Structure-function relationship.

Carbohydrate polymers Dec 20, 2016
Pectic Polysaccharide (PP) from dietary sources has been known to prevent cancer growth and hence impede cancer progression. We evaluated anticancer effect of Pectic-Oligosaccharide isolated from Sour Raw Tomato (SrTPO); its bioavailability and struc...
Pectins Structure-Activity Relationship Solanum lycopersicum Oligosaccharides Humans Stomach Neoplasms Apoptosis Cell Line, Tumor Antineoplastic Agents, Phytogenic
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A renaissance of neural networks in drug discovery.

Expert opinion on drug discovery Jul 4, 2016
INTRODUCTION: Neural networks are becoming a very popular method for solving machine learning and artificial intelligence problems. The variety of neural network types and their application to drug discovery requires expert knowledge to choose the mo...
Drug Delivery Systems Computer-Aided Design Drug Design Drug Discovery Humans Neural Networks, Computer Structure-Activity Relationship Pharmaceutical Preparations Models, Biological
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Synthesis, identification and in vitro biological evaluation of some novel quinoline incorporated 1,3-thiazinan-4-one derivatives.

Bioorganic & medicinal chemistry letters Jun 16, 2016
The present study describes the synthesis of two new series of 3-hydroxy-N-(4-oxo-2-phenyl-1,3-thiazinan-3-yl)-8-(trifluoromethyl)quinoline-2-carboxamide derivatives (4a-j) and 3-((7-chloroquinolin-4-ylamino)methyl)-2-phenyl-1,3-thiazinan-4-one deriv...
Gram-Negative Bacteria Quinolines Magnetic Resonance Spectroscopy Clostridium tetani Antitubercular Agents Antimalarials Mycobacterium tuberculosis Thiazines Anti-Bacterial Agents Structure-Activity Relationship Plasmodium falciparum Microbial Sensitivity Tests Spectroscopy, Fourier Transform Infrared
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Structure-activity relationship studies of 1-(1'-hydroxyalkyl)rupestonic acid methyl esters against influenza viruses.

Bioorganic & medicinal chemistry letters Jun 6, 2016
A series of 1-(1'-hydroxyalkyl)rupestonic acid methyl esters were synthesized via the condensation of methyl rupestonate with various aldehydes in the presence of LDA. This mixed aldol reaction was highly stereoselective and all the new compounds wer...
Esters Microbial Sensitivity Tests Azulenes Sesquiterpenes Orthomyxoviridae Antiviral Agents Crystallography, X-Ray Structure-Activity Relationship
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