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Drug Design (0):
Recent article
Drug Design
Abstract
Two series of 2-phenyl-4(3H) quinazolinone derivatives have been synthesized. Most of the tested quinazolinone derivatives showed considerable potent anti-inflammatory and analgesic activity of superior GIT safety profile in experimental rats in comparing to indomethacin as reference drug. Compounds...
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PMID: 21928711
PDF is available here.
PDF is available here.
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Abstract
A structure-activity relationship (QSAR) analysis of 19 thiazole derivatives with H1-antihistamine activity was carried out. The semi-empirical method AMI was employed to calculate a set of physicochemical parameters for investigated compounds. The principal component analysis (PCA), discriminant fun...
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PMID: 21928712
PDF is available here.
PDF is available here.
Abstract
The present investigation concerns with the development and optimization of a bipolymeric delivery device for the treatment of colonic diseases. Prednisolone - a popular glucorticoid was used a model drug. The formulations were designed with an objective to deliver the drug to the large bowel with a...
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PMID: 21928719
PDF is available here.
PDF is available here.
Abstract
9-Substituted 6,6-dimethyl-11-oxo-6,11-dihydro-5H-benzo[b]carbazoles were discovered as highly selective and potent anaplastic lymphoma kinase (ALK) inhibitors by structure-based drug design. The high target selectivity was achieved by introducing a substituent close to the E(0) regi...
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PMID: 21823617
PDF is available here.
PDF is available here.
Abstract
Drug discrimination has been an important technique in behavioural pharmacology for at least 40 years. The characteristics of drug-produced discriminative stimuli are influenced by behavioural and pharmacological variables, including the doses used to establish discriminations. This review covers stu...
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PMID: 21808191
PDF is available here.
PDF is available here.
Abstract
Delta opioid receptors represent a promising target for the development of novel analgesics. A number of tools have been developed recently that have significantly improved our knowledge of δ receptor function in pain control. These include several novel δ agonists with potent analgesic properties,...
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PMID: 21836459
PDF is available here.
PDF is available here.
Abstract
We present a data mining approach that enables the identification of alternative analog series with different core structures, corresponding substitution patterns, and comparable potency progression. Scaffolds can be exchanged between these series and new analogs suggested that incorporate preferred...
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PMID: 21774471
PDF is available here.
PDF is available here.
Abstract
We present an extension of the activity cliff concept by introducing "activity ridges" that are formed by overlapping "combinatorial" activity cliffs between participating compounds, giving rise to ridge-like structures in activity landscapes. Activity ridges are rich in SAR information. In a system...
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PMID: 21761918
PDF is available here.
PDF is available here.
Abstract
Abstract
A large-scale similarity search investigation has been carried out on 266 well-defined compound activity classes extracted from the ChEMBL database. The analysis was performed using two widely applied two-dimensional (2D) fingerprints that mark opposite ends of the current performanc...
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PMID: 21728295
PDF is available here.
PDF is available here.
Circulation Research (109)4 2011
Abstract
We summarize the molecular mechanisms by which calpain inhibition has been shown to modulate the development of cardiac (specifically ventricular) hypertrophy. The context within which calpain inhibition might be developed for therapeutic intervention of cardiac hypertrophy is then discussed....
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PMID: 21817165
PDF is available here.
PDF is available here.
Abstract
Scientific American (305)2 2011
Abstract
Abstract
We identified indole derivatives that have anti-HBV activities. In this study, we optimize a series of 5-hydroxy-1H-indole-3-carboxylates, which exhibited potent anti-HBV activities, using three-dimensional quantitative structure-activity relationship (3D QSAR) studies with comparative molecular fie...
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PMID: 21053034
PDF is available here.
PDF is available here.
Abstract
We used the docking method to explore possible binding modes of an entry inhibitor (maraviroc) and non-nucleoside reverse transcriptase inhibitors (delavirdine, efavirenz and etravirine) to cytochrome P450 3A4 (CYP3A4). In addition, docking results were compared with the binding conformations of HIV...
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PMID: 21080015
PDF is available here.
PDF is available here.
Abstract
Based on the dataset evaluated in this study, we demonstrated that human plasma concentration-time profiles and pharmacokinetic parameters could be predicted with the Dedrick and C(ss)-MRT approaches and that if correction factors were implemented, the predictions improved significantly. With the re...
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PMID: 21740074
PDF is available here.
PDF is available here.
Abstract
We perform complete proteome level comparisons between M. tuberculosis, mycobacteria, other prokaryotes and available eukaryotes based on protein domains, local sequence similarities and protein disorder. We show that the enrichment of certain domains in the genome can indicate an important function...
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PMID: 21814507
PDF is available here.
PDF is available here.
Abstract
In the current study, the applicability and scope of descriptor based QSAR models to complement virtual screening using molecular docking approach have been applied to identify potential virtual screening hits targeting DNA gyrase A from Mycobacterium tuberculosis, an effective and v...
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PMID: 20953648
PDF is available here.
PDF is available here.
Abstract
Vascular endothelial growth factor (VEGF)-targeted agents have rapidly been adopted into standard-of-care treatment for renal cell carcinoma (RCC). However, a substantial proportion of patients fail to respond to these agents or experience considerable toxicity. This article reviews the benefits and...
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PMID: 21711062
PDF is available here.
PDF is available here.
Abstract
We demonstrate that the hexagonal prisms can be functionalized without disrupting the prismatic cores, enabling the incorporation of new functionalities under mild conditions....
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PMID: 21671637
PDF is available here.
PDF is available here.
Chemmedchem (6)6 2011
Abstract
Specifically designed bivalent ligands targeting G protein-coupled receptor (GPCR) dimeric structures have become increasingly popular in recent literature. The advantages of the bivalent approach are numerous, including enhanced potency and receptor subtype specificity. However, t...
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PMID: 21520422
PDF is available here.
PDF is available here.
Abstract
We previously reported identification of a new class of triazolopyrimidine-based Plasmodium falciparum dihydroorotate dehydrogenase (PfDHODH) inhibitors with antimalarial activity, leading to the discovery of a new lead series and novel target for drug development. Active compounds from the series c...
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PMID: 21517059
PDF is available here.
PDF is available here.
Abstract
We have characterized the binding properties between sialic acid, methyl 3'sialyllactoside, methyl 6'sialyllactoside and the H5N1 influenza virus neuraminidase using molecular docking and molecular dynamics simulations. Obtained molecular dynamics trajectories were analyzed in terms of ligand confor...
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PMID: 20853123
PDF is available here.
PDF is available here.
Abstract
I is derived from a common substructure procedure which includes steric and electrostatic fields with the cross-validated q(2) and the non-cross-validated r(2) value of 0.86 and 0.97, respectively. The same for the CoMFA model II which is derived based on the bioactive conformation are 0.19 and 0.77...
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PMID: 21689378
PDF is available here.
PDF is available here.
Abstract
We propose a new series of 2-benzoxazolinone derivatives as potential cholinesterase inhibitors. These compounds were synthesized by condensation of 6-chloro acetyl-2-benzoxa zolinone with the corresponding amine and evaluated as acetylcholinesterase inhibitors using the colorimetric Ellman's method...
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PMID: 21699076
PDF is available here.
PDF is available here.
Abstract
A delivery system which provides bimodal pH dependent release of poorly water soluble carvedilol in gastric and intestinal environment was designed. Preparation of solid dispersion with porous silica ensured a significantly higher dissolution rate of carvedilol in acidic and alkaline media in compari...
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PMID: 21699090
PDF is available here.
PDF is available here.
Rinsho Ketsueki (52)6 2011
Abstract
Oncotarget (2)6 2011
Abstract
STAT transcription factors transduce signals from the cell surface to the nucleus, where they regulate the expression of genes that control proliferation, survival, self-renewal, and other critical cellular functions. Under normal physiological conditions, the activation of STATs is...
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PMID: 21680956
PDF is available here.
PDF is available here.
Abstract
A number of therapeutic agents are available for the treatment of asthma, including inhaled corticosteroids, long- and short-acting beta-agonists, leukotriene-modifying agents, long- and short-acting anticholinergic agents, chromones, theophylline, allergen immunotherapy, and oral co...
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PMID: 21393345
PDF is available here.
PDF is available here.
Abstract
(E)-4-[3'-(1-Adamantyl)-4'-hydroxyphenyl]-3-chlorocinnamic acid (3-Cl-AHPC) induces the cell cycle arrest and apoptosis of cancer cells. Because its pharmacologic properties-solubility, bioavailability, and toxicity-required improvement for translation, structural modifications were made by introduci...
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PMID: 21548569
PDF is available here.
PDF is available here.
Abstract
Abstract
This study was done to prepare thymopentin (TP5)-loaded poly (butyl cyanoacrylate) nanoparticles (TP5-PBCA-NPs) and evaluate thier efficacy for oral delivery. TP5-PBCA-NPs were prepared by emulsion polymerization, and the formulation was optimized based on Box-Behnken experimental design. The physico...
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PMID: 21699067
PDF is available here.
PDF is available here.
médecine/sciences (27)5 2011
Abstract
Sepsis is defined as a systemic response to infection, characterized by an intense inflammatory response linked to coagulation activation and fibrinolysis inhibition, two processes which are intimately associated. In a field where mortality remains very high, administration of activated protein C, a...
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PMID: 21609671
PDF is available here.
PDF is available here.
Xenobiotica (41)5 2011
Abstract
We focus on two sphingolipid signaling molecules, sphingosine-1-phosphate (S1P) and ceramide, as they are involved in cell fate decisions (survival vs. apoptosis) and in a wide range of pathophysiological processes. For S1P, we will discuss sphingosine kinases and S1P lyase as the enzymes which are...
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PMID: 18751924
PDF is available here.
PDF is available here.
Medicinal Chemistry (7)3 2011
Abstract
We have performed QSAR, pharmacophore mapping and molecular docking studies of cycloguanil derivatives as Plasmodium falciparum dihydrofolate reductase thymidylate synthase (PfDHFR-TS) inhibitors to explore essential features required for the antimalarial activity and important interaction patterns...
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PMID: 21486210
PDF is available here.
PDF is available here.
Medicinal Chemistry (7)3 2011
Abstract
We report that by using a simple chemical modification technique we can obtain new biomaterials, specifically suitable for biomedical applications. Concretely, we describe the chemical modification of gelatin and the suitable characteristics of the modified protein to develop new nanomedicines. This...
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PMID: 21486207
PDF is available here.
PDF is available here.
Abstract
A structure-guided molecular design approach was used to optimize quercetin diacylglycoside analogues that inhibit bacterial DNA gyrase and topoisomerase IV and show potent antibacterial activity against a wide spectrum of relevant pathogens responsible for hospital- and community-acquired infections...
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PMID: 21534606
PDF is available here.
PDF is available here.
Abstract
We detail SAR converting leads 1 and 2 to druglike molecules. The pivotal structural motif enabling this transition was the secondary sulfonamide substituent. Further fine-tuning of the substituent pattern in the sulfonamide paved the way to enhancing potency and bioavailability and minimizing hERG...
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PMID: 21539377
PDF is available here.
PDF is available here.
Abstract
At the 2nd Pepducin Science Symposium held in Cambridge, Massachusetts, on November 4-5, 2010, investigators working in G protein-coupled receptor (GPCR) research convened to discuss progress since last year's inaugural conference. This year's symposium focused on increasing knowledge of the structur...
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PMID: 21615752
PDF is available here.
PDF is available here.
Abstract
We have disclosed evidence that the larval-stage-specific chitinase, OvCHT1, may be a potential biological target for affecting nematode development. On the basis of screening efforts, closantel, a known anthelmintic drug, was discovered as a potent and highly specific OvCHT1 inhibitor. Originally,...
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PMID: 21534605
PDF is available here.
PDF is available here.
Abstract
We designed by docking and synthesized two novel analogues of 1α,25-dihydroxyvitamin D(3) hydroxymethylated at C-26 (2 and 3). The syntheses were carried out by the convergent Wittig-Horner approach via epoxide 12a as a common key intermediate. The antiproliferative and transactivation potency of th...
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PMID: 21524075
PDF is available here.
PDF is available here.
Abstract
A novel series of acenaphtho[1,2-b]pyrrole derivatives as potent and selective inhibitors of fibroblast growth factor receptor 1 (FGFR1) were designed and synthesized. In silico target prediction revealed that tyrosine kinases might be the potential targets of the representative compound 2, which was...
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PMID: 21517068
PDF is available here.
PDF is available here.
Abstract
Several new androgen receptor antagonists were synthesized and found to have varying activities across typically anti-androgen resistant mutants (Thr877 → Ala and Trp741 → Leu) and markedly improved potency over previously reported pan-antagonists. X-ray crystallography of a new anti-androgen in...
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PMID: 21506597
PDF is available here.
PDF is available here.
Abstract
We show that pyridine inhibitors of IspH directly bind to the unique fourth Fe in the 4Fe-4S cluster, opening up new routes to inhibitor design, of interest in the context of both anti-bacterial as well as anti-malarial drug discovery....
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PMID: 21486034
PDF is available here.
PDF is available here.
Abstract
We developed compounds that bind to residues (Arg386/Glu282) ABL1 uses to switch between inactive and active conformations. The lead "switch-control" inhibitor, DCC-2036, potently inhibits both unphosphorylated and phosphorylated ABL1 by inducing a type II inactive conformation, and retains efficacy...
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PMID: 21481795
PDF is available here.
PDF is available here.
Abstract
The objective of the present investigation was to prepare mucoadhesive microspheres of ketorolac for nasal administration by means of a solvent evaporation technique using carbopol (CP), polycarbophil (PL) and chitosan (CS) as mucoadhesive polymers. The prepared microspheres were cha...
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PMID: 21612151
PDF is available here.
PDF is available here.
médecine/sciences (27)4 2011
Abstract
We focus on recent advances in the characterization of dysfunctions of the CXCL12 (SDF-1)/CXCR4 signaling axis in two rare human immunodeficiencies, one associated with a loss of CXCR4 function, the Idiopathic CD4(+) T-cell Lymphocytopenia, and the other with a gain of CXCR4 function, the WHIM syndr...
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PMID: 21524404
PDF is available here.
PDF is available here.
Abstract
We review the genes required for M. tuberculosis persistence and propose a regulatory network for the action of these genes using text mining. This should provide fresh insights into the persistence mechanisms of M. tuberculosis and suggest candidates for new drug targets and immune intervention....
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PMID: 21267668
PDF is available here.
PDF is available here.
Biochimica et Biophysica Acta (1810)6 2011
Abstract
Quantitative modeling of the self-assembly of DNA tiles leading either to defined end-products or distribution of biopolymers is of practical importance for biotechnology and synthetic biology.
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PMID: 21435376
PDF is available here.
PDF is available here.
Abstract
We synthesized 1,2,4-triarylpyrroles as ligands for the estrogen receptor (ER). Two pyrrole series were prepared with either C3-alkyl or C3/C5-dialkyl residues. Compounds from both series were susceptible to oxidative degradation-dialkylated compounds (t(1/2) =33-66 h) to a higher extent than thei...
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PMID: 21416612
PDF is available here.
PDF is available here.
Abstract
The amphipathic alpha-helical peptide is an important class of antimicrobial peptides. In this study, a 16-residue-long peptide (VGR16) composed of 8 Val residues in the nonpolar face and 5 Arg residues in the polar face was designed based on the helical wheel projection to produce antimicrobial pept...
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PMID: 21598838
PDF is available here.
PDF is available here.
Abstract
More than ten years have eLapsed since highly active antiretroviral therapy [HAART] was introduced to treat people living with HIV. Unfortunately, there is still no light at the end of the road leading to complete eradication of the virus and full recovery, or to the development of immunization that...
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PMID: 21574358
PDF is available here.
PDF is available here.
Abstract
I review the structure and advancing profile of various SGLT2 inhibitors, comparing their similarities and differences, and discuss the expected SGLT2 inhibitors for an emerging category of antidiabetic drugs....
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PMID: 21358697
PDF is available here.
PDF is available here.
Abstract
A set of racemic spirocyclic quinuclidinyl-Δ(2) -isoxazoline derivatives was synthesized using a 1,3-dipolar cycloaddition-based approach. Target compounds were assayed for binding affinity toward rat neuronal homomeric (α7) and heteromeric (α4β2) nicotinic acetylcholine receptor...
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PMID: 21365765
PDF is available here.
PDF is available here.
Abstract
Abstract
We report the development of new extended benzylamine derivatives substituted at the para position by sulfonamide or retrosulfonamide groups linked to alkyl or aryl chains. These molecules have broad-spectrum antifungal activities not only against Candida spp., including fluconazole-resistant stra...
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PMID: 21370476
PDF is available here.
PDF is available here.
Abstract
We identified potential conserved common drug and vaccine targets of these four Cp strains along with other CMN group of human pathogens (C. diphtheriae and M. tuberculosis) considering goat, sheep, bovine, horse, and human as the most affected hosts. The minimal genome of Cp1002 was found to consis...
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PMID: 21443692
PDF is available here.
PDF is available here.
Abstract
I studies and later were updated with data from a phase IIb study. The population pharmacokinetic model described differences between the liquid-filled capsule used in phase I and phase IIb and the hot-melt extruded (HME) tablet formulation introduced in phase III, allowing for bridging of the two f...
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PMID: 21347617
PDF is available here.
PDF is available here.
Nature Materials (10)3 2011
Abstract
We describe interbilayer-crosslinked multilamellar vesicles formed by crosslinking headgroups of adjacent lipid bilayers within multilamellar vesicles. Interbilayer-crosslinked vesicles stably entrapped protein antigens in the vesicle core and lipid-based immunostimulatory molecules in the vesicle w...
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PMID: 21336265
PDF is available here.
PDF is available here.