AIMC Topic: Molecular Structure
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4D Printed Actuators with Soft-Robotic Functions.
Macromolecular rapid communications
Dec 6, 2017
Soft matter elements undergoing programed, reversible shape change can contribute to fundamental advance in areas such as optics, medicine, microfluidics, and robotics. Crosslinked liquid crystalline polymers have demonstrated huge potential to imple...
In silico toxicity profiling of natural product compound libraries from African flora with anti-malarial and anti-HIV properties.
Computational biology and chemistry
Dec 6, 2017
This paper describes an analysis of the diversity and chemical toxicity assessment of three chemical libraries of compounds from African flora (the p-ANAPL, AfroMalariaDb, and Afro-HIV), respectively containing compounds exhibiting activities against...
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...
Structure-Activity Relationship
Molecular Structure
Hydrophobic and Hydrophilic Interactions
Catalytic Domain
Anti-Bacterial Agents
Dihydropteroate Synthase
Gram-Negative Bacteria
Drug Design
Molecular Docking Simulation
Quinoxalines
Gram-Positive Bacteria
Microbial Sensitivity Tests
Levofloxacin
Hydrogen Bonding
Protein Binding
Yersinia pestis
Development and validation of an LC-MS/MS method for quantification of NC-8 in rat plasma and its application to pharmacokinetic studies.
Journal of food and drug analysis
Nov 11, 2017
ent-16-Oxobeyeran-19-N-methylureido (NC-8) is a recently synthesized derivative of isosteviol that showed anti-hepatitis B virus (HBV) activity by disturbing replication and gene expression of the HBV and by inhibiting the host toll-like receptor 2/n...
Obituary: Toshio Fujita, QSAR pioneer.
Journal of computer-aided molecular design
Nov 8, 2017
This is the obituary for Toshio Fujita, pioneer of the quantitative structure activity relationship (QSAR) paradigm.
Novel cationic chitosan derivative bearing 1,2,3-triazolium and pyridinium: Synthesis, characterization, and antifungal property.
Carbohydrate polymers
Nov 7, 2017
In this paper, novel cationic chitosan derivative possessing 1,2,3-triazolium and pyridinium groups was synthesized conveniently via cuprous-catalyzed azide-alkyne cycloaddition (CuAAC) and methylation. FTIR, H NMR, and elemental analysis examined th...
Structural characterization and osteogenic bioactivity of a sulfated polysaccharide from pacific abalone (Haliotis discus hannai Ino).
Carbohydrate polymers
Nov 6, 2017
Bone morphogenic protein-2 (BMP-2) is known to promote osteogenesis. To find novel adjuvants to enhance the activity of BMP-2, the present study investigated the structure BMP-2-induced osteogenic activity of a water-soluble polysaccharide from the g...
The Liver Toxicity Knowledge Base (LKTB) and drug-induced liver injury (DILI) classification for assessment of human liver injury.
Expert review of gastroenterology & hepatology
Oct 9, 2017
Drug-induced liver injury (DILI) is challenging for drug development, clinical practice and regulation. The Liver Toxicity Knowledge Base (LTKB) provides essential data for DILI study. Areas covered: The LTKB provided various types of data that can b...
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...
Deep learning methods for protein torsion angle prediction.
BMC bioinformatics
Sep 18, 2017
BACKGROUND: Deep learning is one of the most powerful machine learning methods that has achieved the state-of-the-art performance in many domains. Since deep learning was introduced to the field of bioinformatics in 2012, it has achieved success in a...
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