TiO2 NPs-Coated Carbone Nanotubes as a Green and Efficient Catalyst for the Synthesis of [1]Benzopyrano[b][1]benzopyranones and Xanthenols in Water.
CONCLUSION: In this research, TiO2-CNTs was used as an efficient recyclable catalyst for the synthesis of [1]benzopyrano[b][1]benzopyran-6-ones and xanthenols by the pseudo three-component reaction of salicylaldehydes with active methylene compounds including 4-hydroxycoumarin (4-hydroxy-2H-1-benzopyran-2-one) or 3,4-methylenedioxypheno. The introduced method is mild, environmentally benign and effective to give the products in high yields and in short reaction times. PMID: 30338732 [PubMed - as supplied by publisher] (Source: Combinatorial Chemistry and High Throughput Screening)
Source: Combinatorial Chemistry and High Throughput Screening - October 18, 2018 Category: Chemistry Authors: Abdolmohammadi S Tags: Comb Chem High Throughput Screen Source Type: research

Ischemia Modified Albumin: A Novel Systemic Indicator of Periodontal Tissue Damage.
Abstract BACKGROUND: Ischemia-modified albumin (IMA) is a systemic indicator of inflammatory diseases and is suggested as an oxidative stress marker. OBJECTIVE: To determine the IMA and high-sensitivity C-reactive protein (hsCRP) serum levels for patients with chronic periodontitis (CP) and to evaluate the impact of non-surgical periodontal therapy on serum IMA and hsCRP levels. METHODS: Twenty one systemically healthy patients with CP and 15 systemically and periodontally healthy controls (C) were enrolled in the study. Periodontal pocket depth (PPD), bleeding on probing (BOP) and attachment loss (AL) w...
Source: Combinatorial Chemistry and High Throughput Screening - October 18, 2018 Category: Chemistry Authors: Tayman MA, Onder C, Kurgan S, Serdar MA, Gunhan M Tags: Comb Chem High Throughput Screen Source Type: research

Development of an Information System of Structures and Force Field Parameters of Chemical Compounds from Sri Lankan Flora.
In this study, "Sri Lankan Flora" an online web-based information system of phytochemical compounds isolated from the flora of Sri Lanka was proposed. RESULTS: The database contained 3D structures of those compounds, calculated quantitative-structure-activity relationship (QSAR) data and the GROMOS 54a7 force field parameters for each and every compound. The manually curated chemical structures, activities and force field parameters provide a possible direct avenue for computer aided drug discovery. The present study is a continuing project with a wider goal of building up a database, not only for assisting ...
Source: Combinatorial Chemistry and High Throughput Screening - October 10, 2018 Category: Chemistry Authors: Rathnayake S, Weerasinghe S Tags: Comb Chem High Throughput Screen Source Type: research

Neuroprotective effects of extracts from the radix Curcuma aromatic on H2O2-induced damage in PC12 cells.
CONCLUSIONS: These findings indicated that the effects of HCECA and MCECA on inhibiting the cells damage induced by H2O2 in PC12 are better than other extracts from the radix of C. aromatic through the mechanisms of apoptosis inhibition in PC12, and the active constituents with neuroprotective effects consisting in those two extracts are diarylheptanoids. PMID: 30289064 [PubMed - as supplied by publisher] (Source: Combinatorial Chemistry and High Throughput Screening)
Source: Combinatorial Chemistry and High Throughput Screening - October 5, 2018 Category: Chemistry Authors: Liu J, Zhang L, Liu D, Li B, Zhang M Tags: Comb Chem High Throughput Screen Source Type: research

Quantitative Structure- Property Relationship (QSPR) Investigation of Camptothecin Drugs Derivatives.
CONCLUSION: The predictive ability of the models was found to be satisfactory and could be used for predicting thermodynamic properties of camptothecin derivatives. PMID: 30264675 [PubMed - as supplied by publisher] (Source: Combinatorial Chemistry and High Throughput Screening)
Source: Combinatorial Chemistry and High Throughput Screening - September 26, 2018 Category: Chemistry Authors: Ahmadinejad N, Shafiei F, Isfahani TM Tags: Comb Chem High Throughput Screen Source Type: research

Synthesis and Antifungal Activity Evaluation of Drimane-amide Derivatives from Sclareol.
Abstract Drimane-amide derivatives were synthesized and their antifungal activities were assayed using the mycelium growth rate method. In vitro evaluations showed that compound A3 exerted the greatest antifungal activity against Botrytis cinerea and Glomerella cingulata, with IC50 values of 3.36 and 3.18 ?g/mL, respectively. Analysis of the structure-activity relationship data for compounds A1-10 revealed that intramolecular hydrogen bonding or steric effect had marked impact on antifungal activity, and presence of the m-/p-fluorophenyl group appeared to be critical for the antifungal activities of this series of...
Source: Combinatorial Chemistry and High Throughput Screening - September 25, 2018 Category: Chemistry Authors: Ma M, Feng J, Wang D, Chen SW, Xu H Tags: Comb Chem High Throughput Screen Source Type: research

Simultaneous electrochemical evaluation of ascorbic acid, epinephrine and uric acid at disposable pencil graphite electrode: Highly sensitive determination in pharmaceuticals and biolocigial liquids by differential pulse voltammetry.
In this study, pencil graphite electrode (PGE) was used for the simultaneous determination of ascorbic acid (AA), epinephrine (EP) and uric acid (UA) by differential pulse voltammetry (DPV) and cyclic voltammetry (CV) methods. The electrochemical oxidation peaks of, AA, NE and UA in their mixture can be well separated at about +0.15 V, +0.36 V and +0.48 V, respectively, in 0.1 M Britton-Robinson (BR) buffer solution at pH 4.0. The effects of various experimental parameters such as pH, scan rate and voltammetric parameters on the voltammetric response of these compounds were investigated. Under optimum conditions, linear ca...
Source: Combinatorial Chemistry and High Throughput Screening - September 14, 2018 Category: Chemistry Authors: Levent A, Onal G Tags: Comb Chem High Throughput Screen Source Type: research

Structural characterization of gallbladder stones using energy dispersive x-ray spectroscopy (EDS) and x-ray diffraction (XRD).
CONCLUSION: Elemental and phase analysis of pure and mixed cholesterol gallstones using Energy-Dispersive X-ray Spectroscopy (EDS) and X-ray diffraction (XRD) may help to provide a knowledge about the pathogenesis of gallstone disease. PMID: 30209996 [PubMed - as supplied by publisher] (Source: Combinatorial Chemistry and High Throughput Screening)
Source: Combinatorial Chemistry and High Throughput Screening - September 12, 2018 Category: Chemistry Authors: Almarshad HA, Badawy SM, Alsharari AF Tags: Comb Chem High Throughput Screen Source Type: research

Serum interleukin-33 as a biomarker in predicting neonatal sepsis in very low birth weight infants.
CONCLUSION: Serum interleukin-33 level is up-regulated in neonatal sepsis, which might be used as a novel diagnostic marker and also a useful tool to predict prognosis in early neonatal sepsis. PMID: 30207217 [PubMed - as supplied by publisher] (Source: Combinatorial Chemistry and High Throughput Screening)
Source: Combinatorial Chemistry and High Throughput Screening - September 10, 2018 Category: Chemistry Authors: Halil H, Tayman C, Buyuktiryaki M, Okur N, Cakir U, Serkant U Tags: Comb Chem High Throughput Screen Source Type: research

Novel Bioinformatics and Systems Biology approaches and techniques in Pharmaceutical and Biochemical Sciences.
PMID: 30182826 [PubMed - in process] (Source: Combinatorial Chemistry and High Throughput Screening)
Source: Combinatorial Chemistry and High Throughput Screening - September 7, 2018 Category: Chemistry Authors: Cai Y Tags: Comb Chem High Throughput Screen Source Type: research

Synthesis and characterization of a novel ionic liquid based on N,N,N,N-tetra methyl ethylene diamin and its application in the synthesis of 1,8-dioxo-octahydro xanthenes.
Abstract N,N,N,N-tetra methyl ethylene diamine chlorosulphonic acid[TEMEDCSA], a novel sulfonic acid functionalized ionic liquid, was prepared, characterized and use as efficient catalyst for synthesis of 1,8 - dioxo- octahydroxanthenes under solvent-free conditions. This procedure has several advantages including use of easily prepared, cheap and recyclable catalyst, high yields, short reaction times, simplicity and easy purification. PMID: 30152280 [PubMed - as supplied by publisher] (Source: Combinatorial Chemistry and High Throughput Screening)
Source: Combinatorial Chemistry and High Throughput Screening - August 27, 2018 Category: Chemistry Authors: Piralghar ZA, Hashemi MM, Ezabadi A Tags: Comb Chem High Throughput Screen Source Type: research

Application of QSAR Analysis and Different Quantum Chemical Calculation Methods in Activity Evaluation of Selected Fluoroquinolones.
CONCLUSION: The applied chemometric approaches revealed the influential features of tested structures responsible for antimicrobial activity of analyzed compounds. PMID: 30147010 [PubMed - as supplied by publisher] (Source: Combinatorial Chemistry and High Throughput Screening)
Source: Combinatorial Chemistry and High Throughput Screening - August 26, 2018 Category: Chemistry Authors: Kawczak P, Bober L, Baczek T Tags: Comb Chem High Throughput Screen Source Type: research

Identification of xanthine derivatives as inhibitors of phosphodiesterase 9A through in silico and biological studies.
CONCLUSION: The entire study validates ZINC62579975 as a potent candidate molecule for PDE9A inhibition. The present study provides a roadmap for future drug designing of more potent xanthine derivatives. This study also explores the potential of xanthine scaffold in future drug development process. PMID: 30129405 [PubMed - as supplied by publisher] (Source: Combinatorial Chemistry and High Throughput Screening)
Source: Combinatorial Chemistry and High Throughput Screening - August 20, 2018 Category: Chemistry Authors: Singh N, Patra S, Patra S Tags: Comb Chem High Throughput Screen Source Type: research

A simple and one-pot synthesis of Tetrahydrobenzo[b]pyrans and Spirooxindoles catalyzed by H-Fe3O4@DA-SO3H as an efficient, light and reusable nanocatalyst.
CONCLUSION: Tetrahydrobenzo[b]pyran and spirooxindole derivatives in the presence of this catalyst were synthesized. The ease of preparation and handling of the catalyst and operational simplicity are some of the main advantages of this work. In addition, the catalyst could be recycled and reused at least six times without notable reduction in its catalytic activity. PMID: 30117389 [PubMed - as supplied by publisher] (Source: Combinatorial Chemistry and High Throughput Screening)
Source: Combinatorial Chemistry and High Throughput Screening - August 17, 2018 Category: Chemistry Authors: Mirhosseyni MS, Nemati F, Elhampour A Tags: Comb Chem High Throughput Screen Source Type: research

Controlled growth and characterization Ag/ZnO nanotetrapods for humidity sensing.
Abstract AIM AND OBJECTIVE: Ultrafine Ag/ZnO nanotetrapods (AZNTP) have been prepared successfully using silver (I)-bis (oxalato) zincs complex and 1, 3-diaminopropane (DAP) with a phase separation system, have been injected into a diethyl/water solution. MATERIALS AND METHODS: This crystal structure and lattice constant of the AZNTP obtained were investigated by means of a SEM, XRD, TEM and UV-vis spectrum. RESULTS: The results in the present study demonstrated the growth and characterization AZNTP for humidity sensing and DAP plays a key role in the determination of particle morphology. AZNTP films wit...
Source: Combinatorial Chemistry and High Throughput Screening - July 17, 2018 Category: Chemistry Authors: Sadeghi B Tags: Comb Chem High Throughput Screen Source Type: research

Synergistic Interplay of The Co-administration of Rifampin And Newly Developed Anti-TB Drug: Could It Be a Promising New Line of TB Therapy?
CONCLUSION: Findings offer vital conformational dynamics and structural mechanisms of mutant enzyme-single ligand and mutant enzyme-dual ligand interactions which could potentially shift the current therapeutic protocol of Tuberculosis infections. PMID: 30009705 [PubMed - as supplied by publisher] (Source: Combinatorial Chemistry and High Throughput Screening)
Source: Combinatorial Chemistry and High Throughput Screening - July 15, 2018 Category: Chemistry Authors: Agoni C, Ramharack P, Soliman MES Tags: Comb Chem High Throughput Screen Source Type: research

Characterization CYP1A2, CYP2C9, CYP2C19 and CYP2D6 polymorphisms using HRMA in Psychiatry patients with schizophrenia and bipolar disease for personalized medicine.
CONCLUSION: The knowledge in pharmacogenomics and also the developments in molecular genetics are growing rapidly. In the future this can be expected to provide new methodologies in the prediction of the activity in drug metabolizing enzymes. The HRMA is a rapid and useful technique to identify the genotypes for drug dosage adjustment before therapy in psychiatry patients. PMID: 29921201 [PubMed - as supplied by publisher] (Source: Combinatorial Chemistry and High Throughput Screening)
Source: Combinatorial Chemistry and High Throughput Screening - June 19, 2018 Category: Chemistry Authors: Yenilmez ED, Tamam L, Karaytug O, Tuli A Tags: Comb Chem High Throughput Screen Source Type: research

Dynamic effects of two time delays on a model for tumor growth.
In this study, we provide a modified mathematical model of tumor growth with two time delay effects that involves the interaction between host cells, tumor cells and effector cells in order to understand the dynamic behavior of tumor growth. In the model, biological relevance is explained and different from the existing methods. In addition, the stability of the equilibrium point is analyzed by the corresponding characteristic equation. Moreover, the existence and sufficient conditions of the Hopf bifurcation are also discussed. Finally, the numerical simulation is carried out to illustrate the theoretical results. PM...
Source: Combinatorial Chemistry and High Throughput Screening - June 19, 2018 Category: Chemistry Authors: Liu H, Guo L, Yan F, Zhang L Tags: Comb Chem High Throughput Screen Source Type: research

QSAR studies of halogenated pyrimidine derivatives as inhibitors of human dihydroorotate dehydrogenase using modified bee algorithm.
CONCLUSION: The results of modeling of present work showed that bee algorithm has good performance for variable selection in QSAR studies and its results were better than the constructed model with the selected descriptors using the genetic algorithm method. PMID: 29886824 [PubMed - as supplied by publisher] (Source: Combinatorial Chemistry and High Throughput Screening)
Source: Combinatorial Chemistry and High Throughput Screening - June 10, 2018 Category: Chemistry Authors: Atabati H, Zarei K, Zare-Mehrjardi HR Tags: Comb Chem High Throughput Screen Source Type: research

Editorial: Breaking the Discovery Impasse (Part 2): Deep Learning New Tricks from Old Data.
PMID: 29879877 [PubMed - in process] (Source: Combinatorial Chemistry and High Throughput Screening)
Source: Combinatorial Chemistry and High Throughput Screening - June 9, 2018 Category: Chemistry Authors: Lushington GH Tags: Comb Chem High Throughput Screen Source Type: research

Atom-based and pharmacophore-based 3D - QSAR studies on Vitamin D Receptor (VDR).
In this study, ab inito (DFT, HF, LMP2) and semi-empirical (RM1, AM1, PM3, MNDO, MNDO/d) charges were examined on the basis of their concert in predicting the docking pose using Induced Fit Docking (IFD) and binding free energy calculations against the VDR. The result shows that, AM1 is the good charge model for our study. 3D quantitative structure activity relationship (3D - QSAR) model was generated for 38 Vitamin D analogues and structure and pharmacophore based QSAR was performed. The results revealed that AM1 charge based QSAR produced more accurate ligand poses. Furthermore, the hydroxyl group in the side chain of vi...
Source: Combinatorial Chemistry and High Throughput Screening - June 6, 2018 Category: Chemistry Authors: Nagamani S, Kesavan C, Karthikeyan M Tags: Comb Chem High Throughput Screen Source Type: research

The Effect of Single and Double Acetylation of Lysine Residues on Structural and Dynamical Features of Human Splicing Factor TDP-43 - A Statistical Ensemble Analysis.
CONCLUSION: The identification of the critical nodes and optimal path mediating the dynamical network communication could offer new strategies to manipulate TDP-43 function. Disrupting a specific network communication could represent a rational approach to the design of drugs with improved potency and selectivity. PMID: 29866003 [PubMed - as supplied by publisher] (Source: Combinatorial Chemistry and High Throughput Screening)
Source: Combinatorial Chemistry and High Throughput Screening - June 4, 2018 Category: Chemistry Authors: Makhouri FR, Ghasemi JB Tags: Comb Chem High Throughput Screen Source Type: research

Ag/CdS Nanocomposite: An Efficient Recyclable Catalyst for the Synthesis of Novel 8-Aryl-8H-[1,3]dioxolo[4,5-g]chromene-6-carboxylic Acids under Mild Reaction Conditions.
CONCLUSION: In conclusion, we have successfully synthesized novel 8-aryl-8H-[1,3]dioxolo[4,5-g]chromrne-6-carboxylic acid derivatives by the Ag/CdS nanocomposite catalyzed cyclocondensation reaction of arylmethylidenepyruvic acids with 3,4-methylenedioxyphenol under mild reaction conditions. Environmentally benign procedure, high to excellent yields of products, simplicity of operation, use of readily available and recyclable catalyst are the advantages of this new practical reaction. PMID: 29866001 [PubMed - as supplied by publisher] (Source: Combinatorial Chemistry and High Throughput Screening)
Source: Combinatorial Chemistry and High Throughput Screening - June 3, 2018 Category: Chemistry Authors: Abdolmohammadi S, Nasrabadi SRR, Seif A, Fard NE Tags: Comb Chem High Throughput Screen Source Type: research

Assessing and grouping chemicals applying partial ordering Alkyl anilines as an illustrative example.
Abstract In chemistry there is a long tradition in classification. Usually methods are adopted from the wide field of cluster analysis. Here, based on the example of 21 alkyl anilines we show that also concepts taken out from the mathematical discipline of partially ordered sets may also be applied. The chemical compounds are described by a multi-indicator system. For the present study four indicators, mainly taken from the field of environmental chemistry were applied and a Hasse diagram was constructed. A Hasse diagram is an acyclic, transitively reduced, triangle free graph that may have several components. The...
Source: Combinatorial Chemistry and High Throughput Screening - June 3, 2018 Category: Chemistry Authors: Carlsen L, Bruggemann R Tags: Comb Chem High Throughput Screen Source Type: research

An integrated multi-label classifier with chemical-chemical interactions for prediction of chemical toxicity effects.
In this study, a novel integrated multi-label classifier was proposed. First, based on five types of chemical-chemical interactions retrieved from STITCH, each of which is derived from one aspect of chemicals, five individual classifiers were built. Then, several integrated classifiers were built by integrating some or all individual classifiers. By testing the integrated classifiers on a dataset with chemicals and their toxicity effects in Accelrys Toxicity database and non-toxic chemicals with their performance evaluated by jackknife test, an optimal integrated classifier was selected as the proposed classifier, which pr...
Source: Combinatorial Chemistry and High Throughput Screening - May 31, 2018 Category: Chemistry Authors: Liu T, Chen L, Pan X Tags: Comb Chem High Throughput Screen Source Type: research

Oscillatory Dynamics of P53 Network With Time Delays.
Abstract A large number of experimental evidences report that the oscillatory dynamics of p53 would regulate the cell fate decisions. Moreover, multiple time delays are ubiquitous in gene expression have been demonstrated to take important consequences on dynamics of genetic networks. Although delay-driven sustained oscillation in p53-based networks is commonplace, the precise roles of such delays during the processes are not completely known. Herein, an integrated model with five basic components and two time delays for the network is developed. Using such time delays as the bifurcation parameter, the existence o...
Source: Combinatorial Chemistry and High Throughput Screening - May 31, 2018 Category: Chemistry Authors: Wang C, Yan F, Zhang Y, Liu H, Zhang L Tags: Comb Chem High Throughput Screen Source Type: research

Hybrid Feature Selection Algorithm mRMR-ICA for Cancer Classification from Microarray Gene Expression Data.
Abstract Microarray gene expression data is crucial to the detection of cancer and has gained more attention. Because high-dimension gene expression datasets contain a lot of redundant information which makes it difficult for cancer classification. It is very important for researchers to find appropriate ways to select informative genes for better identification of cancer. Imperialist competition algorithm (ICA) is a relatively new meta-heuristic method and has great advantages in solving many combinatorial optimization problems. For high-dimension microarray expression datasets with a large number of genes, singl...
Source: Combinatorial Chemistry and High Throughput Screening - May 31, 2018 Category: Chemistry Authors: Wang S, Kong W, Aorigele, Deng J, Gao S, Zeng W Tags: Comb Chem High Throughput Screen Source Type: research

A Six-Gene Signature Predicts Clinical Outcome of Gastric Adenocarcinoma.
CONCLUSIONS: These results indicated that our biomarker model could effectively stratify the risks in gastric adenocarcinoma patients with high prognostic prediction accuracy and sensitivity. PMID: 29848271 [PubMed - as supplied by publisher] (Source: Combinatorial Chemistry and High Throughput Screening)
Source: Combinatorial Chemistry and High Throughput Screening - May 30, 2018 Category: Chemistry Authors: Li Y, Yu Q, Zhu R, Wang Y, Li J, Wang Q, Guo W, Fu S, Zhu L Tags: Comb Chem High Throughput Screen Source Type: research

Prediction of nitrated tyrosine residues in protein sequences by extreme learning machine and feature selection methods.
CONCLUSIONS: Comparing to other prediction models that used classic machine learning algorithms as prediction engines on the same datasets with their own optimal features, the optimal ELM-based prediction model produced much better results, indicating the superiority of the proposed model for the identification of nitrated tyrosine residues from protein sequences. PMID: 29848272 [PubMed - as supplied by publisher] (Source: Combinatorial Chemistry and High Throughput Screening)
Source: Combinatorial Chemistry and High Throughput Screening - May 30, 2018 Category: Chemistry Authors: Chen L, Wang S, Zhang YH, Wei L, Xu X, Huang T, Cai YD Tags: Comb Chem High Throughput Screen Source Type: research

A convenient method for the synthesis of chromeno[4,3-b]pyridines via three-component reaction.
CONCLUSION: This method introduce a novel approach to ethyl 4-aryl-5-oxo-5H-chromeno[4,3-b]pyridine-2-carboxylate derivatives and allow organic chemists to prepare 4-aminocoumarin in reaction medium. PMID: 29792140 [PubMed - as supplied by publisher] (Source: Combinatorial Chemistry and High Throughput Screening)
Source: Combinatorial Chemistry and High Throughput Screening - May 23, 2018 Category: Chemistry Authors: Nikokar H, Moghimi S, Sayahi MH, Mahdavi M, Ranjbar PR, Firoozpour L, Foroumadi A Tags: Comb Chem High Throughput Screen Source Type: research

Molecular Docking for Prediction and Interpretation of Adverse Drug Reactions.
Abstract Adverse drug reactions (ADRs) present a major burden for patients and the healthcare industry. Various computational methods have been developed to predict ADRs for drug molecules. However, many of these methods require experimental or surveillance data and cannot be used when only structural information is available. We collected 1,231 small molecule drugs and 600 human proteins and utilized molecular docking to generate binding features among them. We developed machine learning models that use these docking features to make predictions for 1,533 ADRs. These models obtain an overall area under the receiv...
Source: Combinatorial Chemistry and High Throughput Screening - May 23, 2018 Category: Chemistry Authors: Luo H, Fokoue-Nkoutche A, Singh N, Yang L, Hu J, Zhang P Tags: Comb Chem High Throughput Screen Source Type: research

Editorial: In Silico Methodologies Applied to Drug Discovery.
PMID: 29722641 [PubMed - in process] (Source: Combinatorial Chemistry and High Throughput Screening)
Source: Combinatorial Chemistry and High Throughput Screening - May 4, 2018 Category: Chemistry Authors: Scotti L, Ghasemi J, Scotti MT Tags: Comb Chem High Throughput Screen Source Type: research

Editorial: Computational Methods for Drug Aid Design.
PMID: 29722642 [PubMed - in process] (Source: Combinatorial Chemistry and High Throughput Screening)
Source: Combinatorial Chemistry and High Throughput Screening - May 4, 2018 Category: Chemistry Authors: Hung CL Tags: Comb Chem High Throughput Screen Source Type: research

Phytochemical Screening, Antiproliferative and Antioxidant Properties of Various Extracts from Endemic Origanum Acutidens.
CONCLUSION: This study demonstrated that O. acutidens is an essential natural source of polyphenols and a potent natural antioxidant and antiproliferative agent for food and pharmaceutical industries. PMID: 29663876 [PubMed - as supplied by publisher] (Source: Combinatorial Chemistry and High Throughput Screening)
Source: Combinatorial Chemistry and High Throughput Screening - April 16, 2018 Category: Chemistry Authors: Oke-Altuntas F, Demirci MA, Demirtas I, Yaglioglu AS, Behcet L Tags: Comb Chem High Throughput Screen Source Type: research

Synthesis of 3-(Cyclohexylamino)-2-arylimidazo[1,2-a]pyridine-8-carboxylic Acids via an Efficient Three-component Condensation Reaction between Cyclohexylisocyanide and 2-Aminopyridine-3-carboxylic Acid in the Presence of Aromatic Aldehyde.
CONCLUSION: In conclusion, this study introduces art of combinatorial chemistry using a simple one-pot procedure for the synthesis of new materials which are interesting compounds in medicinal and biological sciences. PMID: 29663877 [PubMed - as supplied by publisher] (Source: Combinatorial Chemistry and High Throughput Screening)
Source: Combinatorial Chemistry and High Throughput Screening - April 16, 2018 Category: Chemistry Authors: Marandi G Tags: Comb Chem High Throughput Screen Source Type: research

Editorial: Breaking the Discovery Impasse (part 1): A Case for Deep Learning.
PMID: 29618304 [PubMed - in process] (Source: Combinatorial Chemistry and High Throughput Screening)
Source: Combinatorial Chemistry and High Throughput Screening - April 7, 2018 Category: Chemistry Authors: Lushington GH Tags: Comb Chem High Throughput Screen Source Type: research

Synthesis of some novel imidazoles catalyzed by Co3O4 nanoparticles and evaluation of their antibacterial activities.
Abstract This research introduces a privileged and efficient approach for the preparation of some 1,2,4,5-tetrasubstituted imidazole derivatives via multi-component condensations in the presence of Co3O4 nanoparticles as robust and green catalyst. The one-pot reaction of primary amines, benzil, ammonium acetate and diverse aromatic aldehydes is described under ultrasonic irradiation. This protocol offers the advantages of short reaction times, mild reaction conditions, high yields and the employment of a cost-effective catalyst. The prepared heterogeneous nanostructures were characterized by spectroscopic techniqu...
Source: Combinatorial Chemistry and High Throughput Screening - March 30, 2018 Category: Chemistry Authors: Ghasemzadeh MA, Abdollahi-Basir MH, Elyasi Z Tags: Comb Chem High Throughput Screen Source Type: research

Diversity Oriented Synthesis of 4H-Pyrimido[2,1-b]benzothiazole Derivatives via Biginellis Reaction: A Review.
CONCLUSION: Our report gives an overview of the combinatorial libraries for fused benzothiazole entities using metal catalyst, acid catalyst, ionic liquids, phase transfer catalyst, nano catalyst etc. PMID: 29611485 [PubMed - as supplied by publisher] (Source: Combinatorial Chemistry and High Throughput Screening)
Source: Combinatorial Chemistry and High Throughput Screening - March 30, 2018 Category: Chemistry Authors: Agarwal S, Gandhi D Tags: Comb Chem High Throughput Screen Source Type: research

In vitro cytotoxicity and genotoxicity analysis of ten tannery chemicals using SOS/umu tests and high-content in vitro micronucleus tests.
CONCLUSION: The cytotoxicity of the ten tannery chemicals differed somewhat between the two cell assays, with A549 cells being more sensitive than MGC-803 cells. None of the chemicals induced DNA damage before metabolism, but one was found to have DNA-damaging effects after metabolism. Four of the chemicals, DY64, SB1, DB71 and RR120, were found to have chromosome-damaging effects. A quantitative structure-activity relationship (QSAR) analysis indicated that one structural feature favouring chemical genotoxicity, Hacceptor-path3-Hacceptor, may contribute to the chromosome-damaging effects of the four MN-test-positive chemi...
Source: Combinatorial Chemistry and High Throughput Screening - March 30, 2018 Category: Chemistry Authors: Huang Z, Li N, Rao K, Liu C, Wang Z, Ma M Tags: Comb Chem High Throughput Screen Source Type: research

Virtual Screening of Novel Glucosamine-6-Phosphate Synthase Inhibitors.
CONCLUSION: The docking study estimated free energy of binding, binding pose andglide score and all these parameters provide a promising tool for the discovery of new potent natural inhibitors of G-6-P synthase. These G-6-P synthase inhibitors could further be used as antimicrobials. Here, a detailed binding analysis and new insights of inhibitors from various classes of molecules were docked in binding cavity of G-6-P synthase. ADME and toxicity prediction of these compounds will further accentuate us to study these compounds in vivo. This information will possibly present further expansion of effective antimicrobials aga...
Source: Combinatorial Chemistry and High Throughput Screening - March 29, 2018 Category: Chemistry Authors: Lather A, Khatkar A, Sharma S Tags: Comb Chem High Throughput Screen Source Type: research

DABCO Catalyzed Green and Efficient Synthesis of 2-Amino-4H-Pyrans and Their Biological Evaluation as Antimicrobial and Anticancer Agents.
CONCLUSION: We have developed a simple, rapid, and most efficient green protocol for the synthesis of 2-amino-4H-pyran derivatives using highly inexpensive and easily available DABCO as an efficient catalyst under grinding and solvent free condition at room temperature. Some of the synthesized compounds show good antimicrobial and anticancer activity. PMID: 29542410 [PubMed - as supplied by publisher] (Source: Combinatorial Chemistry and High Throughput Screening)
Source: Combinatorial Chemistry and High Throughput Screening - March 14, 2018 Category: Chemistry Authors: Waghmare AS, Pandit SS, Suryawanshi DM Tags: Comb Chem High Throughput Screen Source Type: research

Docking of Natural Products against Neurodegenerative Diseases: General Concepts.
Abstract Since antiquity, humanity has used medicinal plant preparations to cure its ills, and, as research has progressed, new technologies have enabled more investigations on natural compounds which originate from plants, fungi, and marine species. The health benefits that these natural products provide have become a motive for treatment studies of various diseases. Among them, the neurodegenerative diseases like Alzheimer's and Parkinson's, a major age-related neurodegenerative disorder. Studies with natural products for neurodegenerative diseases (particularly through molecular docking) search for, a...
Source: Combinatorial Chemistry and High Throughput Screening - March 13, 2018 Category: Chemistry Authors: Ribeiro FF, Mendonca FJB, Ghasemi JB, Ishiki HM, Scotti MT, Scotti L Tags: Comb Chem High Throughput Screen Source Type: research

Synthesis and Kinetics of Highly Substituted Piperidines in the Presence of Tartaric Acid as a Catalyst.
Abstract The synthesis of highly substituted piperidine from the one-pot reaction between aromatic aldehydes, anilines and β-ketoesters in the presence of tartaric acid as a catalyst has been investigated in both methanol and ethanol media at ambient temperature. The use of tartaric acid had many advantages such as mild reaction conditions, simple and readily available precursors and inexpensive catalyst. In order to determine the thermodynamic parameters, experiments were carried out under different temperature and solvent conditions. Based on the spectral data, the overall order of the reaction followed the...
Source: Combinatorial Chemistry and High Throughput Screening - February 27, 2018 Category: Chemistry Authors: Ghalandarzehi Y, Shahraki M, Habibi-Khorassani SM Tags: Comb Chem High Throughput Screen Source Type: research

Virtual Combinatorial Library Design, Synthesis and In vitro Anticancer Assessment of -2-Amino-3-Cyanopyridine Derivatives.
Abstract AIM AND OBJECTIVE: For the development of new class of anticancer agents, a series of novel 2-amino-3-cyanopyridine derivatives were designed from virtual screening with Glide program by setting Topoisomerase II as the target. MATERIALS AND METHODS: The top ranked ten molecules from the virtual screening were synthesized by microwave assisted technique and investigated for their cytotoxic activity against MCF-7 and A-549 cell lines by using sulforhodamine B assay method. RESULTS: The most active compound 2-amino-4-(3,5-dibromo-4-hydroxyphenyl)-6-(2,4-dichlorophenyl) nicotinonitrile (CG-5) showed...
Source: Combinatorial Chemistry and High Throughput Screening - February 27, 2018 Category: Chemistry Authors: Dev S, Dhaneshwar SR, Mathew B Tags: Comb Chem High Throughput Screen Source Type: research

In-silico studies of isolated phytoalkaloid against Lipoxygenase: study based on possible correlation.
In conclusion, these results might be useful in the designing of new and potential lipoxygenase (LOX) inhibitors. PMID: 29468959 [PubMed - as supplied by publisher] (Source: Combinatorial Chemistry and High Throughput Screening)
Source: Combinatorial Chemistry and High Throughput Screening - February 20, 2018 Category: Chemistry Authors: Khan H, Zafar M, Den-Haan H, Perez-Sanchez H, Kamal MA Tags: Comb Chem High Throughput Screen Source Type: research

The discovery of antibacterial natural compound based on peptide deformylase.
CONCLUSION: Dihydromyricetin, with the MIC value of 0.50 mg•mL-1 and relatively high drug score of 0.82, may serve as novel antibacterial lead compound. PMID: 29468960 [PubMed - as supplied by publisher] (Source: Combinatorial Chemistry and High Throughput Screening)
Source: Combinatorial Chemistry and High Throughput Screening - February 20, 2018 Category: Chemistry Authors: Liang L, Zhou Q, Hao Z, Wang F, Zhu Y, Lin Q, Gao J Tags: Comb Chem High Throughput Screen Source Type: research

A Green Synthesis of Xanthenone Derivatives in Aqueous Media Using TiO2-CNTs Nanocomposite as an Eco-Friendly and Re-Usable Catalyst.
CONCLUSION: In summary, this investigation constitutes a novel and efficient route for the synthesis of 7,7-dimethyl-10-aryl-6,7,8,10-tetrahydro-9H-[1,3]dioxolo[4,5-b]xanthen-9-ones in high yields, by a three-component reaction of dimedone, aromatic aldehydes and 3,4-methylenedioxyphenol in water and in the presence of the TiO2-CNTs nanocomposite as a green, effective and recyclable catalyst. This novel method has the advantages of high yields, mild reaction conditions, short reaction time, easy work-up, inexpensive reagents and environmentally friendly procedure. PMID: 29468961 [PubMed - as supplied by publisher] (So...
Source: Combinatorial Chemistry and High Throughput Screening - February 19, 2018 Category: Chemistry Authors: Samani A, Abdolmohammadi S, Otaredi-Kashani A Tags: Comb Chem High Throughput Screen Source Type: research

Herbal products for common auto-inflammatory disorders - Novel approaches.
Abstract Common auto-inflammatory disorders (CAIDs) induce considerable suffering over the world. A panoply of synthetic medications areis available for theirits management. Nonetheless, available drug classes are limited by adverse effects, low systemic absorption, and high costs. In addition, no cure exists for most CAIDs. Interestingly, herbal products present a tremendous potential for development as anti-inflammatory agents. In this endeavor, major scientific databases; Google Scholar, Pubmed, ScienceDirect, and Scopus were explored to highlight novel therapeutic approaches using herbal products for CAIDs pro...
Source: Combinatorial Chemistry and High Throughput Screening - February 12, 2018 Category: Chemistry Authors: Mahomoodally F, Suroowan S Tags: Comb Chem High Throughput Screen Source Type: research

Pyrazole Schiff base hybrid as an anti-malarial agent: Synthesis, in vitro screening and molecular docking study.
CONCLUSION: We provide evidence which implicate the pyrazole Schiff base hybrids as potential prototypes for the development antimalarial agents. PMID: 29436997 [PubMed - as supplied by publisher] (Source: Combinatorial Chemistry and High Throughput Screening)
Source: Combinatorial Chemistry and High Throughput Screening - February 12, 2018 Category: Chemistry Authors: Aggarwal S, Paliwal D, Kaushik D, Gupta GK, Kumar A Tags: Comb Chem High Throughput Screen Source Type: research

QSAR analysis for antioxidant activity of dipicolinic acid derivatives.
Abstract The aim of this study was to derive robust and reliable QSAR models for clarification and prediction of antioxidant activity of 43 heterocyclic and Schiff bases dipicolinic acid derivatives. Statistical performance of two different algorithms for splitting data into training and test set (randomly and ranking method), as well as models obtained by two set of descriptors calculated by different computer programs (DRAGON and ADMEWORKS). The best internal validation result has model obtained by DRAGON descriptors (MATS4m, EEig03d, BELm4, Mor10p), split by ranking method (R2 = 0.805; R2ext = 0.833; F = 30.914...
Source: Combinatorial Chemistry and High Throughput Screening - February 12, 2018 Category: Chemistry Authors: Rastija V, Molnar M, Siladi T, Masand VH Tags: Comb Chem High Throughput Screen Source Type: research