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Description Synthetic route to propeller‐like molecular DNA binding ligand 1
Article Title: A propeller‐like small molecule as a novel G‐quadruplex DNA binder: The study of fluorescent sensing property and preferential interactions with human telo21 structure
Publication Title: Chemical Biology & Drug Design -
Description Physicochemical properties of hit compounds (VHs 1005, 1007, 1008, 1011, 1018, and 1019)
Article Title: GRP78‐targeted in‐silico virtual screening of novel anticancer agents
Publication Title: Chemical Biology & Drug Design -
Description Illustration of new CPX analogues Series 1 design
Article Title: Design, synthesis, and antimycobacterial activity of novel ciprofloxacin derivatives
Publication Title: Chemical Biology & Drug Design -
Description Synthesis of CPX‐triazole hybrids ‐ Series 2. Reagents and conditions: (a) 25a–f: benzyl bromide, NaN3 (1.5 eq.), DMSO, 40°C, overnight; 25g: cholesteryl halide (1 eq.), NaN3 (1.5 eq.), DMF, 100°C,...
Article Title: Design, synthesis, and antimycobacterial activity of novel ciprofloxacin derivatives
Publication Title: Chemical Biology & Drug Design -
Description Classification of the data set
Article Title: Hydrophobicity versus electrophilicity: A new protocol toward quantitative structure–toxicity relationship
Publication Title: Chemical Biology & Drug Design -
Description Primary sequences and net charge of cell‐penetrating peptides (CPPs) and bioportides
Article Title: The planarian Schmidtea mediterranea as a model system for the discovery and characterization of cell‐penetrating peptides and bioportides
Publication Title: Chemical Biology & Drug Design -
Description Weights of the variables in the selected significant PCs correlating the data at room and body temperature
Article Title: Characterization of the interaction forces in a drug carrier complex of doxorubicin with a drug‐binding peptide
Publication Title: Chemical Biology & Drug Design -
Description Effect of 4v on inhibition of PDE4 activity in salbutamol treated U937 human monocytic leukemic cells. PDE4 activity was determined as a described literature method (35) by assaying cAMP...
Article Title: Evaluation and in vivo efficacy study of pyrano[3,2‐c]quinoline analogues as TNF‐α inhibitors
Publication Title: Chemical Biology & Drug Design -
Description ERβ‐GFP Reporter Assay: Fluorescence microscopic pictures of GFP‐labeled ERβ in breast cancer cells induced with E2, 4HT, and 3d following 24‐hr treatment. Cells on treatment with 3d emitted...
Article Title: ER alpha selective chromone, isoxazolylchromones, induces ROS‐mediated cell death without autophagy
Publication Title: Chemical Biology & Drug Design -
Description (a, b) Effect of compounds 17, 22, 26–30, 32 and 38 and standard compound sodium orthovanadate on blood glucose levels of the streptozotocin‐treated diabetic rats at various time intervals [Colour...
Article Title: Synthesis, SAR and docking studies of substituted aryl phenylthiazolyl phenylcarboxamide as potential protein tyrosine phosphatase 1B (PTP1B) inhibitors
Publication Title: Chemical Biology & Drug Design -
Description Experimental and calculated values of pLC50 along with corresponding R2 for the test sets using an MLP neural network are as follows
Article Title: Hydrophobicity versus electrophilicity: A new protocol toward quantitative structure–toxicity relationship
Publication Title: Chemical Biology & Drug Design -
Description Effect of temperature on %RCP of 99mTc‐ROX (300 μg ROX, 4 μg SnCl2·2H2O, pH 9, n = 3) [Colour figure can be viewed at wileyonlinelibrary.com]
Article Title: Synthesis of 99mTc‐roxithromycin: A novel diagnostic agent to discriminate between septic and aseptic inflammation
Publication Title: Chemical Biology & Drug Design -
Description The MIC values (μg/ml) of our five hits along with the positive standard tested against different bacterial strains
Article Title: Structure‐based drug design and in vitro testing reveal new inhibitors of enoyl‐acyl carrier protein reductases
Publication Title: Chemical Biology & Drug Design -
Description Inhibition mechanism for shikimate. (a), (d), (g), and (j), Lineweaver‐Burk plots for compounds 1, 2, 3, and 4, respectively; (b), (e), (h), and (k), Slope versus Inhibitor replots for compounds 1,...
Article Title: Kinetic and molecular dynamic studies of inhibitors of shikimate dehydrogenase from methicillin‐resistant Staphylococcus aureus
Publication Title: Chemical Biology & Drug Design -
Description Distribution of the compounds in the training and test sets according to the pIC50 range
Article Title: Molecular description of α‐keto‐based inhibitors of cruzain with activity against Chagas disease combining 3D‐QSAR studies and molecular dynamics
Publication Title: Chemical Biology & Drug Design -
Description The induced‐fit docking study of HWL‐066 in the reported complex of FFA1 (PDB code: 4PHU). Overlay of TAK‐875 (green) and HWL‐066 (blue) bound to FFA1, and the key residues ((a)Trp174, Arg2258,...
Article Title: Improving metabolic stability with deuterium: The discovery of HWL‐066, a potent and long‐acting free fatty acid receptor 1 agonists
Publication Title: Chemical Biology & Drug Design -
Description Optimization of compound I [Colour figure can be viewed at wileyonlinelibrary.com]
Article Title: Synthesis, SAR and docking studies of substituted aryl phenylthiazolyl phenylcarboxamide as potential protein tyrosine phosphatase 1B (PTP1B) inhibitors
Publication Title: Chemical Biology & Drug Design -
Description (a) Overlapping contour map. Lower limit of response: anti‐oxidation activity is not less than 50% and other two activities are not <35%. (b) Response surface of MOO, the optimization points are...
Article Title: Design of multi‐drug combinations for poly‐pharmacological effects using composition‐activity relationship modeling and multi‐objective optimization approach: Application in traditional Chinese medicine
Publication Title: Chemical Biology & Drug Design -
Description Caspase activation analysis: Effect of 4HT and 3d on triggering caspase‐3 activation in MCF‐7 SCAT3 NLS cells. Cells were assessed for cell death following 24‐ and 48‐hr treatment with 4HT (5.63...
Article Title: ER alpha selective chromone, isoxazolylchromones, induces ROS‐mediated cell death without autophagy
Publication Title: Chemical Biology & Drug Design -
Description The best predicted pose of MN05 (pink sticks) docked into the active site of saFabI (a) and ecFabI (b) where the surrounding residues (including the cofactor) are shown as green or blue sticks,...
Article Title: Structure‐based drug design and in vitro testing reveal new inhibitors of enoyl‐acyl carrier protein reductases
Publication Title: Chemical Biology & Drug Design -
Description TNF‐α % inhibition in vivo LPS assay in Balb/c mice
Article Title: Evaluation and in vivo efficacy study of pyrano[3,2‐c]quinoline analogues as TNF‐α inhibitors
Publication Title: Chemical Biology & Drug Design -
Description Fenestration blockade of TREK subfamily channels by fluoxetine and its derivatives (a). Chemical structure of the three TREK blockers targeting the open side fenestrations (b) Fenestration blockade...
Article Title: Molecular determinants of chemical modulation of two‐pore domain potassium channels
Publication Title: Chemical Biology & Drug Design -
Description Key interactions of functionally selective μOR agonists
Article Title: Molecular modeling of salsolinol, a full Gi protein agonist of the μ‐opioid receptor, within the receptor binding site
Publication Title: Chemical Biology & Drug Design -
Description In vitro antitumor activities (inhibition and cytoxicity) of compounds 3a–3i
Article Title: Design, synthesis, and biological activity evaluation of campthothecin‐HAA‐Norcantharidin conjugates as antitumor agents in vitro
Publication Title: Chemical Biology & Drug Design -
Description Time evolution of variance of the reaction coordinate λ′ in sMD simulations of CO in water. The values of k and pulling velocity are specified in subplot titles. The grid is organized such that the...
Article Title: Lessons learned about steered molecular dynamics simulations and free energy calculations
Publication Title: Chemical Biology & Drug Design -
Description Schematic illustration of the strategy of detection of exon 2 deletion of AIMP2 based on split G‐quadruplex [Colour figure can be viewed at wileyonlinelibrary.com]
Article Title: Label‐free molecular probe based on G‐quadruplex and strand displacement for sensitive and selective detection and naked eye discrimination of exon 2 deletion of AIMP2
Publication Title: Chemical Biology & Drug Design -
Description (a) The binding mode of the IFD docked inhibitor TTX to key residues in hNav1.2. Carbon atoms of TTX in the IFD docked conformation are colored in green. (b) Schematic representation of the...
Article Title: Insight into tetrodotoxin blockade and resistance mechanisms of Nav1.2 sodium channel by theoretical approaches
Publication Title: Chemical Biology & Drug Design -
Description Protein–ligand interactions of the most promising bis‐pyrazole hydrazides with the target 3GW9
Article Title: Synthesis of new bis‐pyrazole linked hydrazides and their in vitro evaluation as antimicrobial and anti‐biofilm agents: A mechanistic role on ergosterol biosynthesis inhibition in Candida albicans
Publication Title: Chemical Biology & Drug Design -
Description MolTarPred's predicted targets for the antineoplastic agent testolactone. There are five predicted targets, one per row, sorted by decreasing reliability score. The target predicted with the...
Article Title: MolTarPred: A web tool for comprehensive target prediction with reliability estimation
Publication Title: Chemical Biology & Drug Design -
Description Circular dichroism (CD) spectral studies of Ub2 peptide and its derivatives. Studies showing similarity with earlier made CD spectra of peptide Ub2 dH2O shown in D having random structure whereas...
Article Title: Synthesis and biological activity of Ub2 derived peptides as potential host‐directed antitubercular therapy
Publication Title: Chemical Biology & Drug Design