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

Pharmacoinformatics and Molecular Docking studies reveal potential novel compounds against Schizophrenia by target SYN II.
CONCLUSION: It was proposed that Aripiprazole drug and scrutinized compounds have strong binding affinities among the other selected drugs. The reported compounds may use for further analyses in the drug discovery processes and it has been identified as a good human intestinal absorption and non-carcinogenic. The present study provides the structural insights which may be used for further understating of the Schizophrenia therapeutic purposes by targeting SYN II and others inhibitors haunting. PMID: 29436999 [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: Tahir RA, Sehgal SA Tags: Comb Chem High Throughput Screen Source Type: research

Extraction, identification and biological activities of saponins in sea cucumber Pearsonothuria graeffei.
CONCLUSION: Consequently, this study demonstrated the potential use of sea cucumber Pearsonothuria graeffei not only as appreciated functional food or nutraceuticals but also as the source of functional ingredients for pharmaceutical products with antifungal, antileishmanial and anticancer properties. PMID: 29437000 [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: Khattab RA, Elbandy M, Lawrence A, Paget T, Rae-Rho J, Binnaser YS, Ali I Tags: Comb Chem High Throughput Screen Source Type: research

Predictive and descriptive CoMFA models: The effect of variable selection.
Abstract In this research, 8 variable selection approaches were used to investigate the effect of variable selection on the predictive power and stability of CoMFA models. Three data sets including 36 EPAC antagonists, 79 CD38 inhibitors and 57 ATAD2 bromodomain inhibitors were modelled by CoMFA. First of all, for all three data sets, CoMFA models with all CoMFA descriptors were created then by applying each variable selection method a new CoMFA model was developed so for each data set, 9 CoMFA model were built. Obtained results show noisy and uninformative variables affect CoMFA results. Based on created models, ...
Source: Combinatorial Chemistry and High Throughput Screening - February 12, 2018 Category: Chemistry Authors: Sepehri B, Omidikia N, Kompany-Zareh M, Ghavami R Tags: Comb Chem High Throughput Screen Source Type: research

Protein sequence comparison and DNA-binding protein identification with generalized PseAAC and graphical representation.
Abstract The rapid increase in the amount of protein sequence data available leads to an urgent need for novel computational algorithms to analyze and compare these sequences. In this paper, based on two physicochemical properties of amino acids, a protein primary sequence is converted into a three-letter sequence, and then a graph without loops and multiple edges and its geometric line adjacency matrix are obtained. A generalized PseAAC (pseudo amino acid composition) model is thus constructed to numerically characterize a protein sequence. By using this mathematical descriptor of a protein sequence, we compare s...
Source: Combinatorial Chemistry and High Throughput Screening - January 29, 2018 Category: Chemistry Authors: Li C, Zhao J, Wang C, Yao Y Tags: Comb Chem High Throughput Screen Source Type: research

Chemometric analysis for classification of some groups of drugs with divergent pharmacological activity on the basis on some chromatographic and molecular modeling parameters.
CONCLUSION: Proposed QSAR strategy of reduced number of parameters could be useful starting point to further statistical analysis as well as support for designing new drugs and predicting their possible activity. PMID: 29380689 [PubMed - as supplied by publisher] (Source: Combinatorial Chemistry and High Throughput Screening)
Source: Combinatorial Chemistry and High Throughput Screening - January 28, 2018 Category: Chemistry Authors: Koba M, Stasiak J, Baczek T Tags: Comb Chem High Throughput Screen Source Type: research

A high-throughput screening of a chemical compound library in ovarian cancer stem cells.
CONCLUSION: Interestingly there were compounds active only on stem cells, only on differentiated cells and compounds active on both cell populations. Even if these data need to be validated in ad hoc dose response cytotoxic experiments, the ongoing analysis of the compound structures will open up to mechanistic drug studies to select compounds able to improve the prognosis of ovarian cancer patients. PMID: 29366408 [PubMed - as supplied by publisher] (Source: Combinatorial Chemistry and High Throughput Screening)
Source: Combinatorial Chemistry and High Throughput Screening - January 23, 2018 Category: Chemistry Authors: Ricci F, Carrassa L, Christodoulou MS, Passarella D, Michel B, Benhida R, Martinet N, Hunyadi A, Ioannou E, Roussis V, Musso L, Dallavalle S, Silvestri R, Westwood N, Mori M, Ingallina C, Botta B, Kavetsou E, Detsi A, Majer Z, Hudecz F, Bosze S, Kaminska Tags: Comb Chem High Throughput Screen Source Type: research

A phosphine-mediated synthesis of 2,3,4,5-tetra-substituted N-hydroxypyrroles from α-oximino ketones and dialkyl acetylenedicarboxylates under ionic liquid green-media.
A phosphine-mediated synthesis of 2,3,4,5-tetra-substituted N-hydroxypyrroles from α-oximino ketones and dialkyl acetylenedicarboxylates under ionic liquid green-media. Comb Chem High Throughput Screen. 2018 Jan 23;: Authors: Shahvelayati AS, Ghazvini M, Yadollahzadeh K, Delbari AS Abstract A two-step tandem reaction for synthesis of new tetra-substituted N-hydroxypyrroles from β-dicarbonyl compounds under ionic liquids as solvent /catalyst has been accomplished with an excellent yield. PMID: 29366409 [PubMed - as supplied by publisher] (Source: Combinatorial Chemistry and High Throughput Screening)
Source: Combinatorial Chemistry and High Throughput Screening - January 23, 2018 Category: Chemistry Authors: Shahvelayati AS, Ghazvini M, Yadollahzadeh K, Delbari AS Tags: Comb Chem High Throughput Screen Source Type: research

One-pot synthesis of novel 2-pyrazolo-3-phenyl-1,3-thiazolidine-4-ones using DSDABCOC as an effective media.
Abstract A clean and environmentally benign route to synthesize a novel series of 4-thiazolidinone derivatives using the reaction between various synthetized pyrazolcarbaldehydes, thioglycolic acid and different anilines as a three component reaction, instead of two step reaction reported previously, in the presence of 1,4-disulfo-1,4-diazoniabicyclo[2.2.2]octane chloride (DSDABCOC) as a novel ionic liquid media, is reported. The present methodology offers several advantages such as mild conditions, simple procedure, excellent yields and reduced environmental consequences. The ionic liquid was recovered and reused...
Source: Combinatorial Chemistry and High Throughput Screening - January 23, 2018 Category: Chemistry Authors: Taherkhorsand H, Nikpassand M Tags: Comb Chem High Throughput Screen Source Type: research

Fast Screening Technology for Drug Emergency Management: Predicting Suspicious SNPs for ADR with Information Theory-based Models.
CONCLUSION: The newly proposed information theory based model has superiority performance in detecting the relation between SNP and ADR compared to the decision tree + LASSO regression model. The new model is more sensitive to detect ADRs compared to the old method, while the old method is more reliable. Therefore, the selection criteria for selecting algorithms should depend on the pragmatic needs. PMID: 29336255 [PubMed - as supplied by publisher] (Source: Combinatorial Chemistry and High Throughput Screening)
Source: Combinatorial Chemistry and High Throughput Screening - January 14, 2018 Category: Chemistry Authors: Liang Z, Liu J, Huang JX, Zeng X Tags: Comb Chem High Throughput Screen Source Type: research

Utilizing Cancer - Functional Gene set - Compound Networks to Identify Putative Drugs for Breast Cancer.
This study proposes a systems biology method for identifying new compound candidates for cancer treatment in two separate procedures. First, a "gene set-compound" network was constructed by conducting gene set enrichment analysis on the expression profile of responses to a compound. Second, survival analyses were applied to gene expression profiles derived from four breast cancer patient cohorts to identify gene sets that are associated with cancer survival. A "cancer-functional gene set-compound" network was constructed, and candidate anticancer compounds were identified. Through the use of breast canc...
Source: Combinatorial Chemistry and High Throughput Screening - January 5, 2018 Category: Chemistry Authors: Hsiao TH, Chiu YC, Chen YH, Hsu YC, Chen HH, Chuang EY, Chen Y Tags: Comb Chem High Throughput Screen Source Type: research

A clean, mild, and efficient preparation of aryl 14H-benzo[a,j]xanthene leuco-dye derivatives via nanocatalytic MCM-41-SO3H under ultrasonic irradiation in aquatic media.
Abstract The present study has developed an efficient and eco-friendly protocol for the synthesis of aryl-14-H-dibenzo[a,j] xanthenes through a one-pot condensation reaction of 2-naphthol and arylaldehydes in aqueous media using the nanocatalytic MCM-41-SO3H under ultrasonic illumination. The suggested route demonstrates very promising properties like higher yields, decrease in the time of reaction (5-10 min), mild and straightforward conditions, low level of toxicity, and inclusion of a cost-efficient and ecofriendly catalyst having considerable reusability. Using SEM and XRD analyses, MCM-41-SO3H nanoparticles w...
Source: Combinatorial Chemistry and High Throughput Screening - January 3, 2018 Category: Chemistry Authors: Fatholahi M, Rostamizadeh S, Amani A Tags: Comb Chem High Throughput Screen Source Type: research

Hadoop-MCC: Efficient Multiple Compound Comparison Algorithm Using Hadoop.
Abstract In this paper, we propose a novel heterogeneous high performance computing method, named as Hadoop-MCC, integrating Hadoop and GPU, to compare huge amount of chemical structures efficiently. The proposed method gains the high availability and fault tolerance from Hadoop, as Hadoop is used to scatter input data to GPU devices and gather the results from GPU devices. A comparison of LINGO is performed on each GPU device in parallel. According to the experimental results, the proposed method on multiple GPU devices can achieve better computational performance than the CUDA-MCC on a single GPU device. PM...
Source: Combinatorial Chemistry and High Throughput Screening - January 2, 2018 Category: Chemistry Authors: Hua GJ, Hung CL, Tang CY Tags: Comb Chem High Throughput Screen Source Type: research

Citrus Juice: Green and Natural Catalyst for the Solvent-free Silica Supported Synthesis of β-Enaminones Using Grindstone Technique.
Citrus Juice: Green and Natural Catalyst for the Solvent-free Silica Supported Synthesis of β-Enaminones Using Grindstone Technique. Comb Chem High Throughput Screen. 2018 Jan 01;: Authors: Marvi O, Fekri LZ Abstract Citrus Juice as an efficient, cost-effective and green catalyst employed for one-pot synthesis of a series of β-substituted enaminones through the reaction of β-dicarbonyl compounds with various primary amines in a solvent-free media on silica gel as solid surface applying grindstone technique in excellent yields and short reaction times. This procedure presented is operati...
Source: Combinatorial Chemistry and High Throughput Screening - January 1, 2018 Category: Chemistry Authors: Marvi O, Fekri LZ Tags: Comb Chem High Throughput Screen Source Type: research

Multi-Pharmacophore Modeling of Caspase-3 Inhibitors using Crystal, Dock and Flexible Conformation Schemes.
Abstract Numerous caspase-3 drug discovery projects were found to have relied on single receptor as the template to recognize most promising small molecule candidates using docking approach. Alternatively, some researchers were contingent upon ligand-based alignment to build up an empirical relationship between ligand functional groups and caspase-3 inhibitory activity quantitatively. To connect both caspase-3 receptor details and its inhibitors chemical functionalities, we developed multi-pharmacophore model based on flexible (conformations unrestricted or flexible during pharmacophore mapping), dock (conformatio...
Source: Combinatorial Chemistry and High Throughput Screening - January 1, 2018 Category: Chemistry Authors: Kumar SP, Jha PC Tags: Comb Chem High Throughput Screen Source Type: research

A Review of Computational Drug Repositioning Approaches.
Abstract Computational drug repositioning emerges as a new idea of drug discovery and development. Contrary to conventional routines, computational drug repositioning encompasses low risk and high safety. Some successful cases demonstrated its advantage. Therefore, a large number of computational drug repositioning approaches have been developed over the past decades. We summarized briefly these methods and classified them into target-based, gene-expression-based, phenome-based and multi-omics-based categories according to strategies of drug repositioning. We reviewed some representatives of computational drug rep...
Source: Combinatorial Chemistry and High Throughput Screening - December 20, 2017 Category: Chemistry Authors: Huang G, Li J Tags: Comb Chem High Throughput Screen Source Type: research

Prediction of Drug-Plasma Protein Binding Using Artificial Intelligence Based Algorithms.
Abstract Plasma protein binding (PPB) has vital importance in the characterization of drug distribution in the systemic circulation. Unfavorable PPB can pose a negative effect on clinical development of promising drug candidates. The drug distribution properties should be considered at the initial phases of the drug design and development. Therefore, PPB prediction models are receiving an increased attention. In the current study, we present a systematic approach using Support vector machine, Artificial neural network, k- nearest neighbor, Probabilistic neural network, Partial least square and Linear discriminant ...
Source: Combinatorial Chemistry and High Throughput Screening - December 18, 2017 Category: Chemistry Authors: Kumar R, Sharma A, Siddiqui MH, Tiwari RK Tags: Comb Chem High Throughput Screen Source Type: research

Analysis of key GO terms and KEGG pathways associated with carcinogenic chemicals.
In this study, we tried to partly describe the differences between carcinogenic and non-carcinogenic chemicals using gene ontology (GO) terms and KEGG pathways. The carcinogenic and non-carcinogenic chemicals that were retrieved from Carcinogenic Potency Database (CPDB) were encoded into numeric vectors using the enrichment theories of GO terms and KEGG pathways. Then, the minimal redundancy maximal relevance (mRMR) method was adopted to analyze all features, resulting in some important GO terms and KEGG pathways. The extensive analysis of the identified GO terms and KEGG pathways indicate that they all play roles during t...
Source: Combinatorial Chemistry and High Throughput Screening - December 18, 2017 Category: Chemistry Authors: Ding J, Zhang Y Tags: Comb Chem High Throughput Screen Source Type: research

Computational method for distinguishing lysine acetylation, sumoylation, and ubiquitination using the random forest algorithm with a feature selection procedure.
CONCLUSION: The results suggested that the disorder structure and the preference of flanking residues were the most important attributes to distinguish the three types of PTMs, which was consistent with the results reported in previous studies. PMID: 29256343 [PubMed - as supplied by publisher] (Source: Combinatorial Chemistry and High Throughput Screening)
Source: Combinatorial Chemistry and High Throughput Screening - December 17, 2017 Category: Chemistry Authors: Wang S, Li J, Yuan F, Huang T, Cai YD Tags: Comb Chem High Throughput Screen Source Type: research

Epigallocatechin-3-gallate(EGCG) : mechanisms and the combined applications.
Abstract EGCG is the most important pharmacological component in tea. Researches have confirmed its effects, including anti-tumor, anti-inflammation, anti-aging, anti-obesity, anti-diabetic, cardiovascular disease prevention and protection, immunoregulation and neuroprotection. Paradoxically, the clinical application of EGCG is very rare. One of the most important reasons is its poor stability and low bioavailability. Excepting for altering the dosage form or synthesizing the analogues to overcome the loss during absorption, an increasing number of studies indicate that EGCG can exert certain auxiliary effect and ...
Source: Combinatorial Chemistry and High Throughput Screening - December 17, 2017 Category: Chemistry Authors: Song X, Du J, Zhao W, Guo Z Tags: Comb Chem High Throughput Screen Source Type: research

Identification of Human Acetylcholine Esterase Inhibitors from the Constituents of EGb761 by Modeling Docking and Molecular Dynamics Simulations.
Abstract EGb761, a standardized and well-defined product extract of Ginkgo biloba leaves, has beneficial effects on the treatment of multiple diseases, particularly Alzheimer's disease (AD). Identification of natural acetylcholine esterase (AChE) inhibitors from EGb761 would provide a novel therapeutic approach against the Alzheimer's disease. A series of 21 kinds of promising EGB761 compounds were selected, and subsequently evaluated for their potential ability to bind AChE enzyme by molecular docking and a deep analysis of protein surface pocket features. Docking results indicated that these compounds can bind t...
Source: Combinatorial Chemistry and High Throughput Screening - November 23, 2017 Category: Chemistry Authors: Zhang L, Li D, Cao F, Xiao W, Zhao L, Wang Z, Ding G Tags: Comb Chem High Throughput Screen Source Type: research

Dysregulated Pathway Identification of Alzheimer's Disease Based on Internal Correlation Analysis of Genes and Pathways.
Abstract Dysregulated pathway identification is an important task which can gain insight into the underlying biological processes of disease. Current pathway-identification methods focus on a set of co-expression genes and single pathways and ignore the correlation between genes and pathways. The method proposed in this study, takes into account the internal correlations not only between genes but also pathways to identifying dysregulated pathways related to Alzheimer's disease (AD), the most common form of dementia. In order to find the significantly differential genes for AD, mutual information (MI) is used to m...
Source: Combinatorial Chemistry and High Throughput Screening - November 20, 2017 Category: Chemistry Authors: Kong W, Mou X, Di B, Deng J, Zhong R, Wang S Tags: Comb Chem High Throughput Screen Source Type: research

Optimized Virtual Screening Workflow. Towards Target-Based Polynomial Scoring Functions for HIV-1 Protease.
CONCLUSION: We developed a scoring function with performance higher than previously published benchmarks for HIV-1 protease. Taken together, we believe that the approach here described has the potential to improve docking accuracy in drug design projects focused on HIV-1 protease. PMID: 29165067 [PubMed - as supplied by publisher] (Source: Combinatorial Chemistry and High Throughput Screening)
Source: Combinatorial Chemistry and High Throughput Screening - November 20, 2017 Category: Chemistry Authors: Pintro VO, Azevedo WF Tags: Comb Chem High Throughput Screen Source Type: research

Identifying Candidates for Breast Cancer Using Interactions of Chemicals and Proteins.
In this study, a computational method was proposed to identify novel candidates for breast cancer. The approved drugs and genes of breast cancer were taken as the input of the method. The chemical-chemical interactions and chemical-protein interactions were adopted to extract possible candidates from large numbers of existing chemicals. The method included three stages, termed searching stage, filtering stage and selecting stage. In the searching stage, chemicals that have associations with approved drugs were extracted. Then, these chemicals were screened in the filtering stage to discard those that have no relationships ...
Source: Combinatorial Chemistry and High Throughput Screening - November 20, 2017 Category: Chemistry Authors: Lu J, Shang K, Bi Y Tags: Comb Chem High Throughput Screen Source Type: research

Predicting Hepatotoxicity of Drug Metabolites via an Ensemble Approach Based on Support Cector Machine.
CONCLUSIONS: We developed an in silico model to predict hepatotoxicity of drug metabolites. Moreover, Bayesian inference was applied to predict the hepatotoxicity of a drug based on its metabolites which brought out valuable high sensitivity and specificity. PMID: 29165069 [PubMed - as supplied by publisher] (Source: Combinatorial Chemistry and High Throughput Screening)
Source: Combinatorial Chemistry and High Throughput Screening - November 20, 2017 Category: Chemistry Authors: Lu Y, Liu L, Lu D, Cai Y, Zheng M, Luo X, Jiang H, Chen K Tags: Comb Chem High Throughput Screen Source Type: research

Editorial: Investigate the Genetic and Environmental Interactions in Complex Systems with High Throughput Screening.
PMID: 29115195 [PubMed - in process] (Source: Combinatorial Chemistry and High Throughput Screening)
Source: Combinatorial Chemistry and High Throughput Screening - November 10, 2017 Category: Chemistry Authors: Cai Y Tags: Comb Chem High Throughput Screen Source Type: research

Editorial: Computational Chemistry and Synthetic Strategy of the Design of Novel Monoamine Oxidase Inhibitors.
PMID: 29115196 [PubMed - in process] (Source: Combinatorial Chemistry and High Throughput Screening)
Source: Combinatorial Chemistry and High Throughput Screening - November 10, 2017 Category: Chemistry Authors: Mathew B Tags: Comb Chem High Throughput Screen Source Type: research

Physicochemical Characterization of Mitragyna speciosa Alkaloid Extract and Mitragynine Using In Vitro High Throughput Assays.
Abstract Mitragynine, a major active alkaloid of Mitragyna speciosa, acts as an agonist on μ-opioid receptors, producing effects similar to morphine and other opioids. It has been traditionally utilized to alleviate opiate withdrawal symptoms. Besides consideration about potency and selectivity, a good drug must possess a suitable pharmacokinetic profile, with suitable absorption, distribution, metabolism, excretion and toxicity (ADME-Tox) profile, in order to have a high chance of success in clinical trials. The purity of mitragynine in a Mitragyna speciosa alkaloid extract (MSAE) was determined using Ultra-Fa...
Source: Combinatorial Chemistry and High Throughput Screening - October 26, 2017 Category: Chemistry Authors: Kong WM, Chik Z, Mohamed Z, Alshawsh MA Tags: Comb Chem High Throughput Screen Source Type: research

Green Synthesis of Palladium/Titanium Dioxide Nanoparticles and Their Application for the Reduction of Methyl Orange, Congo Red and Rhodamine B in Aqueous Medium.
Abstract Palladium nanoparticles (Pd NPs) supported on the TiO2 NPs were prepared via a green alternative process using Euphorbia thymifolia L. leaf extract as a reducing and stabilizing agent. This extract has both the reducing compounds, as phenolic acids, and stabilizing agents, as flavonols that responsible for the bioreduction of Pd2+ and stabilization of Pd NPs. The Pd/TiO2 NPs were characterized by field emission scanning electron microscope (FESEM), energy-dispersive X-ray spectroscopy (EDS), transmission electron microscope (TEM) and X-ray diffraction analysis (XRD). The Pd/TiO2 NPs exhibited high activit...
Source: Combinatorial Chemistry and High Throughput Screening - October 23, 2017 Category: Chemistry Authors: Maham M, Nasrollahzadeh M, Bagherzadeh M, Akbari R Tags: Comb Chem High Throughput Screen Source Type: research

Editorial: Development of Anticancer Reagents.
PMID: 29050547 [PubMed - in process] (Source: Combinatorial Chemistry and High Throughput Screening)
Source: Combinatorial Chemistry and High Throughput Screening - October 21, 2017 Category: Chemistry Authors: Liu X Tags: Comb Chem High Throughput Screen Source Type: research

ZnO-nanoparticles as an efficient catalyst for the synthesis of functionalized benzenes: Multicomponent reactions of sulfonoketenimides.
Abstract Functionalized benzenes are prepared from the reaction of sulfonoketenimides that is produced from the Cupper catalyzed reaction of terminal alkynes and sulfonyl azides with zwitterionic intermediate that is generated from the reaction of dialkyl acetylenedicarboxylates, alkyl bromides and triphenylphosphine in the presence of ZnO-nanoparticles in good yields. PMID: 28982323 [PubMed - as supplied by publisher] (Source: Combinatorial Chemistry and High Throughput Screening)
Source: Combinatorial Chemistry and High Throughput Screening - October 4, 2017 Category: Chemistry Authors: Charati FR, Akbari R Tags: Comb Chem High Throughput Screen Source Type: research

A Simple and Efficient Synthesis of 4-Arylacridinediones and 6-Aryldiindeno[1,2-b:2,1-e]pyridinediones Using CuI Nanoparticles as Catalyst under Solvent-Free Conditions.
CONCLUSION: A solvent-free condensation between aromatic aldehydes, ammonium acetate and active methylene compounds comprising dimedone or 1,3-indanedione, in the presence of CuI nanoparticles as an efficient and recyclable catalyst leads to the formation of 4-arylacridinediones and 6-aryldiindeno[1,2-b:2,1-e]pyridinediones. This novel and practical approach has a number of advantages for instance, the condensation itself is solvent-free, the total amount of solvent used in the whole process is significantly decreased, the yields of pure products are high to excellent without any by-products, the catalyst is reusable, and ...
Source: Combinatorial Chemistry and High Throughput Screening - October 2, 2017 Category: Chemistry Authors: Abdolmohammadi S, Hosseinian A, Dahi-Azar S, Mohammadnejad M Tags: Comb Chem High Throughput Screen Source Type: research

Editorial: Great Science: Literature, Logic and a Bit of Modeling Glue.
PMID: 28954625 [PubMed - in process] (Source: Combinatorial Chemistry and High Throughput Screening)
Source: Combinatorial Chemistry and High Throughput Screening - September 30, 2017 Category: Chemistry Authors: Lushington GH Tags: Comb Chem High Throughput Screen Source Type: research

Engineering of an episomal plasmid suitable for high-throughput expression in Pichia pastoris.
CONCLUSION: Although pPICZαBHF may not suitable for the production of high levels of recombinant protein, the simplicity of this P. pastoris expression system may be still of interest for the expression of proteins involved in cofactor regeneration or the expression of reporter genes. In addition, high transformation efficiency of pPICZαBHF may be beneficial for the applications such as the high-throughput screening of mutant gene libraries. PMID: 28950808 [PubMed - as supplied by publisher] (Source: Combinatorial Chemistry and High Throughput Screening)
Source: Combinatorial Chemistry and High Throughput Screening - September 25, 2017 Category: Chemistry Authors: Chen H, Cao C, Kulinich A, Liu L, Jung YS, Voglmeir J Tags: Comb Chem High Throughput Screen Source Type: research

Editorial:Combination of Mass Spectrometry and Omics/Chemometrics Approaches to Unravel Bioactives in Natural Products Mixtures.
PMID: 28917074 [PubMed - in process] (Source: Combinatorial Chemistry and High Throughput Screening)
Source: Combinatorial Chemistry and High Throughput Screening - September 18, 2017 Category: Chemistry Authors: Calderon AI Tags: Comb Chem High Throughput Screen Source Type: research

Virtual screening on MMP-13 led to discovering new inhibitors including a non-zinc binding and a micro molar one: a successful example of receptor selection according to cross-docking results for a flexible enzyme.
Abstract MMP-13 belongs to a large family of proteases called matrix metalloproteinases (MMPs) that degrades type II collagen, the main structural protein of articular cartilage. The main pathologic role of MMP-13 over expression is to contribute to the development of osteoarthritis. To find new inhibitors with possible selectivity for MMP-13 a structure based virtual screening was employed. The inhibitory activities of 11 inhibitors among 19 purchased compounds were approved by enzyme inhibition assay. Our results demonstrated that the CADD (computer aided drug design) could be successfully applied to find new MM...
Source: Combinatorial Chemistry and High Throughput Screening - August 16, 2017 Category: Chemistry Authors: Ramezani M, Shamsara J Tags: Comb Chem High Throughput Screen Source Type: research

Molecular dynamics and biological evaluation of 2-chloro-7-cyclopentyl-7H-pyrrolo[2,3-d]pyrimidine derivatives against breast cancer.
Abstract In the present study, three series of 2-chloro-7-cyclopentyl-7H-pyrrolo[2,3-d]pyrimidine derivatives 6(a-f), 7(a-c) and 8(a-c) have been synthesized and studied for their in vitro anti-cancer, antioxidant and receptor ligand interaction. Significant inhibition of MCF-7 cell line was observed for compounds 6e and 6f has compared with standard doxorubicin. However, these derivatives show good scavenging activities, perhaps compounds 7a, 8a, 6c and 6e show better antioxidant activities than ascorbic acid. Furthermore, molecular dynamics and simulation was conducted for best pose interacted compound 6e with a...
Source: Combinatorial Chemistry and High Throughput Screening - July 24, 2017 Category: Chemistry Authors: Singaram K, Marimuthu D, Baskaran S, Chinaga SK, Shanmugarajan D, Vadivel T Tags: Comb Chem High Throughput Screen Source Type: research

Synthesis and Anticancer Evaluation of Thiazacridine Derivatives Reveals New Selective Molecules to Hematopoietic Neoplastic Cells.
a Pitta MG Abstract Cancer has become one of the leading causes of morbidity and mortality worldwide. Limitations associated with existing agents increase the need to develop more effective anticancer drugs to improve the therapeutic arsenal available. Here, we describe the synthesis, characterization, toxicity and selectivity in vitro of three novel thiazacridine derivatives (ATZD): (Z)-5-acridin-9-ylmethylene-3-(4-methyl-benzyl)-4-thioxo-thiazolidin-2-one (LPSF/AC-99), (Z)-5-acridin-9-ylmethylene-3-(4-chloro-benzyl)-4-thioxo-thiazolidin-2-one (LPSF/AC-119) and (Z)-5-acridin-9-ylmethylene-3-(3-chloro-benzyl)-4-th...
Source: Combinatorial Chemistry and High Throughput Screening - July 24, 2017 Category: Chemistry Authors: Jesus Barreto de Melo Rêgo M, Layssa Batista de Sena W, de Moura RO, Tenório Jacob IT, Lins E Lins TU, Pereia MC, Carmo Alves de Lima MD, Galdino-Pitta MR, Rocha Pitta ID, da Rocha Pitta MG Tags: Comb Chem High Throughput Screen Source Type: research

The small molecules targeting ubiquitin-proteasome system for cancer therapy.
Abstract The ubiquitin-proteasome system (UPS) is responsible for the degradation of majority of the intracellular proteins. The fundamental importance of UPS was highlighted when Rose, Hershko, and Ciechanover were awarded the 2004 Nobel Prize in Chemistry. The alterations in this process have been shown to contribute to the cancer progression. Therefore, pharmacological targeting of the UPS can potentially provide chemotherapeutics for the treatment of tumours. The application of bortezomib proved that interfering with UPS activity could be very effective against haematological malignancies. Many compounds are b...
Source: Combinatorial Chemistry and High Throughput Screening - July 10, 2017 Category: Chemistry Authors: Ao N, Chen Q, Liu G Tags: Comb Chem High Throughput Screen Source Type: research

Editorial: Identification of Lead Compounds Using Metabolomic Analysis in Drug Discovery.
PMID: 28629310 [PubMed - in process] (Source: Combinatorial Chemistry and High Throughput Screening)
Source: Combinatorial Chemistry and High Throughput Screening - June 22, 2017 Category: Chemistry Authors: Scotti L, Scotti MT, Coy-Barrera E Tags: Comb Chem High Throughput Screen Source Type: research

Editorial: Advanced Big-Data Analysis Methods and Tools for High-Throughput Omics Technologies.
PMID: 28629312 [PubMed - in process] (Source: Combinatorial Chemistry and High Throughput Screening)
Source: Combinatorial Chemistry and High Throughput Screening - June 22, 2017 Category: Chemistry Authors: Huang T Tags: Comb Chem High Throughput Screen Source Type: research

High Throughput Screening Assay to Identify Modulators of IL-17 Expression.
Abstract Herein we demonstrate the successful development of a new RORt-enhanced IL-17F promoter-luciferase reporter assay and its use in a parallel high throughput screening approach, alongside a RORt TR-FRET assay, to rapidly identify new small molecule RORt/IL-17 inhibitors and evaluate their mode of action. We sought to identify cell-permeable small-molecule inhibitors of RORt for rapid progression into hit-to-lead chemistry. As such, we developed the IL-17F promoter luciferase reporter assay in a stable human T-cell (Jurkat) line expressing the RORt receptor and miniaturised it to a final volum...
Source: Combinatorial Chemistry and High Throughput Screening - June 1, 2017 Category: Chemistry Authors: Boudjelal M, Ruiz-Avendano AM, Colmenarejo G, Senar-Sancho SA, Barnes A, Harrison SA Tags: Comb Chem High Throughput Screen Source Type: research

Polymer-supported (-)-8-phenylmenthyl auxiliary as an effective solid-phase chiral inductor in the addition of nucleophiles to N-acyliminium ions.
Abstract A facile approach for the addition of nucleophiles to N-acyliminium ion has been developed through solid-supported (-)-8-phenylmenthyl auxiliary as an effective chiral inductor. This method has yielded higher ee/de% in nucleophilic additions through the Si-face of the polymer-supported N-acyliminium ion. Furthermore, the scope of this protocol using these key intermediates for the synthesis of alkaloids such as (S)-coniine, (R)-pelletierine and (R,R)-myrtine was also explored. Additionally, the key intermediates associated with this reaction were monitored and characterized by MALDI-TOF-MS. PMID: 285...
Source: Combinatorial Chemistry and High Throughput Screening - June 1, 2017 Category: Chemistry Authors: Forero-Doria O, Santos LS, Nachtigall FM, Shankaraiah N Tags: Comb Chem High Throughput Screen Source Type: research

Caffeic Acid in dermatological formulations: in vitro release profile and skin absorption.
HRN Abstract Caffeic acid (CA) is a cinnamic acid derivative, found in many vegetable products, with powerful antioxidant activity, the ability to increase collagen production and capacity to prevent premature aging of the skin. The classic emulsions of CA are widely used by the consumer to provide a pleasant, refreshing sensorial experience; however, preparations developed in the form of dry film are presented as a technological alternative due to its facile and safe transportation. The aim of this study was to evaluate the release, permeation, and retention of CA in a film and emulsion through in vitro experime...
Source: Combinatorial Chemistry and High Throughput Screening - June 1, 2017 Category: Chemistry Authors: Spagnol CM, Di Filippo LD, Isaac VLB, Corrêa MA, Salgado HRN Tags: Comb Chem High Throughput Screen Source Type: research