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Combinatorial Chemistry & High Throughput Screening

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https://www.readbyqxmd.com/read/28093975/molecular-modeling-and-dynamics-simulation-analysis-of-katnal1-for-identification-of-novel-inhibitor-of-sperm-maturation
#1
Kishore Sarma, Shubhadeep Roychoudhury, Sudipta Sankar Bora, Budheswar Dehury, Pratap Parida, Saurav Das, Robin Das, Chandrajit Dohutia, Sangeeta Nath, Bibhas Deb, Mahendra K Modi
Rapid growth of world population is one of the biggest challenges faced by the human race. Hormone based birth control often causes various side effects, as such development of non-hormonal based contraceptives is the need of the hour. A recent study revealed that temporary infertility without changing hormone levels can be attained by inhibiting Katanin p60 ATPase-containing subunit A-like 1 protein (KATNAL1) which is critical in sperm maturation in the testes. This study revealed that, KATNAL1 is a soluble protein retained in the cytoplasm having molecular weight of 55,392 Dalton...
January 16, 2017: Combinatorial Chemistry & High Throughput Screening
https://www.readbyqxmd.com/read/28093974/anticancer-properties-of-traditional-chinese-medicine
#2
Zhaokun Yan, Zijun Lai, Jiumao Lin
Cancer is a systemic disease. Cancer occurrence is associated with several factors, including cell proliferation, apoptosis, metastasis, tumor microenvironment and immune system. Traditional Chinese medicine (TCM) has been widely used for thousands of years in China for its anti-cancer therapeutic effect. The advantage of using TCM is related to its action on multiple signaling pathways and molecular targets related to cancer, whilst causing few adverse effects. TCM exerts its anticancer effects through multiple mechanisms, including apoptosis induction, proliferation inhibition, metastasis suppression, multidrug resistance reversal and immune function regulation...
January 16, 2017: Combinatorial Chemistry & High Throughput Screening
https://www.readbyqxmd.com/read/28088891/recent-advances-in-developing-photosensitizers-for-photodynamic-cancer-therapy
#3
Cong Chen, Jianmin Wang, Xiaoyan Li, Xiaolong Liu, Xiao Han
Photosensitizers are key molecules used in photodynamic cancer therapy (PDT), which is an effective therapeutic modality option for several diseases and non-oncological disorders. Due to its lower systemic toxicity and its ability to destroy tumors selectively, PDT has been considered clinical avenue for the treatment of several cancers. Three essential elements are involved in a PDT procedure: a photosensitizer, light of a specific wavelength, and singlet oxygen. However, the properties of conventional photosensitizers exhibit some drawbacks that may limit their use...
January 13, 2017: Combinatorial Chemistry & High Throughput Screening
https://www.readbyqxmd.com/read/28078982/phytochemicals-a-novel-and-prominent-source-of-anti-cancer-drugs-against-colorectal-cancer
#4
Ravikiran Mahadevappa, Hang Fai Kwok
Colorectal cancer (CRC) is a malignant disease whose incidence and mortality rates are greatly influenced by environmental factors. Under-treatment of CRC such as a poor diagnostic evaluation, less aggressive surgery, less intensive chemotherapy results in metastasizing of the primary tumor cells and recurrence of cancer. Prolonged chemotherapy treatment against cancer is hazardous to the patients, which also limits its use in cancer therapy. Current research in developing a novel anti-cancer agent, direct towards finding a better anti-metastatic and an anti-invasive drug with reduced side effects...
January 12, 2017: Combinatorial Chemistry & High Throughput Screening
https://www.readbyqxmd.com/read/28071587/new-imidazole-based-compounds-active-against-trypanosoma-cruzi
#5
Oluyomi Stephen Adeyemi, Maria Teresa Molina, Abiodun Omokehinde Eseola, Cristina Fonseca-Berzal, Alicia Gomez-Barrio
Current drugs available for the treatment of Chagas disease are fraught with several challenges including severe toxicity and limited efficacy. These factors coupled with the absence of effective drugs for treating the chronic stage of the disease have rendered the development of new drugs against Chagas disease a priority. This study screened several imidazole-based compounds for anti-Trypanosoma potential. Using in vitro experimental infection model, several imidazole-based compounds were screened for anti-proliferative effect on Trypanosoma cruzi epimastigotes...
January 10, 2017: Combinatorial Chemistry & High Throughput Screening
https://www.readbyqxmd.com/read/28049404/cystic-fibrosis-mutation-detection-with-spr-biosensor-in-real-samples-via-multiple-surfaces-binding-method
#6
Yasin Ugur Kayran, Dilsat Ozkan-Ariksoysal, Seda Nur Topkaya, Burcin Tezcanli Kaymaz, Buket Kosova Can
Surface Plasmon Resonance (SPR) based biosensor system was developed for the detection of Delta F508 (DF508del) Cystic Fibrosis (CF) mutation in both synthetic and real samples. In order to provide an effective hybridization between probe and the Polymerase Chain Reaction (PCR) amplicons (target), streptavidin was bound to the surface and biotin-tag probe was sent to the streptavidin-coated surface. For the target preparation, blood samples were collected from the patients who suffer from CF. Following the DNA isolation; samples were amplified with PCR with biotin-tag...
January 3, 2017: Combinatorial Chemistry & High Throughput Screening
https://www.readbyqxmd.com/read/28042773/probing-into-the-molecular-requirements-for-antioxidant-activity-in-plant-phenolic-compounds-utilizing-a-combined-strategy-of-pca-and-ann
#7
Snezana Agatonovic-Kustrin, David William Morton, Petar Ristivojevic
This study investigates molecular structural requirements that are responsible for the antioxidant activity in phenolic compounds. Antioxidant activity was determined with a 2,2-diphenyl-1-picrylhydrazyl (DPPH) free radical assay. Principal component analysis (PCA) was used to classify phenolic antioxidants according to the key molecular features that contribute to their antioxidant activity. Artificial neutral networks (ANNs) was used to develop a predictive QSAR model. Both models agreed that structural characteristics of phenolic compounds responsible for the antioxidant activity include: (1) number and position of alcohol groups on the aromatic ring; (2) molecular size; (3) flexibility/bulkiness; and (4) water solubility...
January 2, 2017: Combinatorial Chemistry & High Throughput Screening
https://www.readbyqxmd.com/read/28031013/development-of-a-web-enabled-svr-based-machine-learning-platform-and-its-application-on-modeling-transgene-expression-activity-of-aminoglycoside-derived-polycations
#8
Zhuo Zhen, Thrimoorthy Potta, Nicholas A Lanzillo, Kaushal Rege, Curt M Breneman
Support Vector Regression (SVR) has become increasingly popular in cheminformatics modeling. As a result, SVR-based machine learning algorithms, including Fuzzy-SVR and Least Square-SVR (LS-SVR) have been developed and applied in various research areas. However, at present, few downloadable packages or public-domain software are available for these algorithms. To address this need, we developed the Support vector regression-based Online Learning Equipment (SOLE) web tool (available at http://reccr.chem.rpi...
December 28, 2016: Combinatorial Chemistry & High Throughput Screening
https://www.readbyqxmd.com/read/28031012/synthesis-of-spiro-indole-2-ons-using-three-component-reactions-of-n-alkylisatins-and-triphenylphosphonium-intermediates
#9
Ali Varasteh Moradi
A simple and efficient procedure is achieved for the synthesis of indole-2-on derivatives via three-component reaction of N-alkylisatin, activated acetylenic compounds and alkyl bromide in the presence of triphenylphosphine in water under two conditions of room temperature and microwave irradiation. The yields of reaction in cavity of microwave were good and the reaction time was decreased in contrast to the other method. The method recommends several advantages involving high yields of products and an easy work-up procedure...
December 28, 2016: Combinatorial Chemistry & High Throughput Screening
https://www.readbyqxmd.com/read/28031011/dephossitepred-a-high-accuracy-predictor-for-protein-dephosphorylation-sites
#10
Cangzhi Jia, Wenying He, Quan Zou
Many oncogenes encode proteins with a tyrosine kinase activity that appears to be directly involved in the process of transformation. Because these kinases are themselves activated for transformation by tyrosine phosphorylation, proteins that remove phosphate from tyrosine residues, protein tyrosine phosphatases (PTPs), are intuitive candidate transformation suppressors. In this study, we developed a novel PTP site prediction model, DephosSitePred, based on bi-profile sequence features. Weight parameters in the support vector machine were applied to improve the low sensitivity due to extremelyimbalanced datasets...
December 28, 2016: Combinatorial Chemistry & High Throughput Screening
https://www.readbyqxmd.com/read/28029071/predicting-citrullination-sites-in-protein-sequences-using-mrmr-method-and-random-forest-algorithm
#11
Qing Zhang, Xijun Sun, Kaiyan Feng, ShaoPeng Wang, Yu-Hang Zhang, SiBao Wang, Lin Lu, Yu-Dong Cai
As one of essential post-translational modifications (PTMs), the citrullination or deimination on an arginine residue would change the molecular weight and electrostatic charge of its side-chain. And it has been found that the citrullination in protein sequences was catalyzed by a type of Ca2+-dependent enzyme family called peptidylarginine deiminase (PAD), which include five isotypes: PAD1, 2, 3, 4/5, and 6. Citrullinated proteins participate in many biological processes, e.g. the citrullination of myelin basic protein (MBP) assists the early development of central nervous system...
December 27, 2016: Combinatorial Chemistry & High Throughput Screening
https://www.readbyqxmd.com/read/28025935/developmental-phases-of-anticancer-screening-models
#12
Khaldoon Alsamman, Omar S El-Masry
The development of new screening models for cancer therapy is indispensable for the improvement of cancer treatment, and for the creation of alternative possibilities in the field of chemotherapy. Screening models are routinely used to reduce the cost and resources involved in anticancer drug development. The value of any screening model will ultimately be ascertained by its ability to reliably predict the clinical response. Traditional in vivo screening models have been replaced with cell-based screening assays, and these cell-based models are under constant development to better mimic in vivo conditions...
December 26, 2016: Combinatorial Chemistry & High Throughput Screening
https://www.readbyqxmd.com/read/28025934/drug-repurposing-in-anticancer-reagent-development
#13
Peng-Chen Chen, Xaiolong Liu, Yao Lin
The development process for cancer drugs is risky, lengthy and costly. Exploration of the anticancer potential of listed non-cancer drugs has become a popular research field in the pharmaceutical industry. The efficacy of various drugs are tested in multiple cancer types and the mechanisms underlying their effect were investigated. In this review, we have summarized the drug relocation instances for different cancer types in recent years and discussed the future direction of drug repurposing.
December 26, 2016: Combinatorial Chemistry & High Throughput Screening
https://www.readbyqxmd.com/read/28017132/recoverable-nanocatalyst-for-the-preparation-of-2-amino-5-10-dihydro-5-10-dioxo-4h-benzo-g-chromenes-and-tetrahydrobenzo-g-quinoline-5-10-diones
#14
Mohammad Ali Ghasemzadeh, Zahra Elyasi, Mina Azimi-Nasrabad, Boshra Mirhosseini-Eshkevari
In this research an advanced and effective approach for the three-component reactions of malononitrile, 2-hydroxynaphthalene-1,4-dione and diverse aromatic aldehydes has been described using amino-functionalized Fe3O4@SiO2 as catalyst under reflux conditions. In addition, Fe3O4@SiO2-NH2 nanocomposite catalyzed four-component synthesis of tetrahydrobenzo[g]quinolines. The structure of nanocatalyst was determined by FT-IR, SEM, XRD, EDX and VSM analysis. The remarkable advantages of the presented method are environmentally friendly, low cost, excellent yields and absent of hazardous and toxic catalysts...
December 23, 2016: Combinatorial Chemistry & High Throughput Screening
https://www.readbyqxmd.com/read/28000567/analysis-and-prediction-of-myristoylation-sites-using-the-mrmr-method-the-ifs-method-and-an-extreme-learning-machine-algorithm
#15
ShaoPeng Wang, Yu-Hang Zhang, Guohua Huang, Lei Chen, Yu-Dong Cai
Myristoylation is an important hydrophobic post-translational modificationthat is covalently bound tothe amino group of Gly residueson the N-terminus of proteins. The many diversefunctions of myristoylation on proteins,such as membrane targeting, signal pathway regulation and apoptosis,are largely due to the lipid modification,whereasabnormal or irregular myristoylation on proteins can lead to several pathological changes in the cell. To better understand the function o fmyristoylated sites and to correctly identify them in protein sequences, this study conducted a novel investigation of myristoylation sites...
December 20, 2016: Combinatorial Chemistry & High Throughput Screening
https://www.readbyqxmd.com/read/28000566/inferring-alcoholism-snps-and-regulatory-chemical-compounds-based-on-ensemble-bayesian-network
#16
Huan Chen, Jiatong Sun, Hong Jiang, Xianyue Wang, Lingxiang Wu, Wei Wu, Qh Wang
The disturbance of consciousness is one of the most common symptoms of those have alcoholism and may cause disability and mortality. Previous studies indicated that several single nucleotide polymorphisms (SNP) increase the susceptibility of alcoholism. In this study, we utilized the Ensemble Bayesian Network (EBN) method to identify causal SNPs of alcoholism based on the verified GAW14 data. Thirteen out of eighteen SNPs directly connected with alcoholism were found concordance with potential risk regions of alcoholism in OMIM database...
December 20, 2016: Combinatorial Chemistry & High Throughput Screening
https://www.readbyqxmd.com/read/28000565/towards-tyrosine-metabolism-in-esophageal-squamous-cell-carcinoma
#17
Jing Cheng, Guangyong Zheng, Hai Jin, Xianfu Gao
BACKGROUND: Esophageal Squamous Cell Carcinoma (ESCC) is a common malignant tumor in China, which causes about 200,000 deaths each year. Sensitive biomarkers are helpful to diagnosis of the disease in early stage. METHOD: To identify biomarkers of ESCC and elucidate underlying mechanism of the disease, a targeted metabolomics strategy based on liquid chromatography-tandem mass spectrometry (LC-MS/MS) has been implemented to explore tyrosine metabolism from 40 ESCC patients and 27 healthy controls...
December 20, 2016: Combinatorial Chemistry & High Throughput Screening
https://www.readbyqxmd.com/read/28000564/a-two-layer-model-to-identify-hepatitis-b-virus-related-chronic-hepatitis-and-liver-cirrhosis-based-on-plasma-microrna-biomarkers
#18
Ting Hou, Zhen Wang, Wenjing Jin, Chenglin Liu, Xiangying Sun, Ning Li, Yonghong Zhang, Yu Chen, Weihong Zhang, Yixue Li
BACKGROUND: Accurate diagnosis of chronic Hepatitis B virus (HBV) infection related diseases is crucial to guide the therapy and to understand the mechanisms of disease progression. Plasma microRNAs, as stable biomarkers, have drawn significant attentions for distinguishing HBV-related diseases. RESULT: In this study, a new HBV-related disease identification method based on a two-layer logistic regression model was presented. A total of nine effective plasma microRNA biomarkers were selected through sample collection, data processing, model selection, feature selection and model optimization to distinguish HBV-related chronic hepatitis and cirrhosis samples as well as healthy controls...
December 20, 2016: Combinatorial Chemistry & High Throughput Screening
https://www.readbyqxmd.com/read/28000563/metabolomics-as-a-functional-tool-in-screening-gastro-intestinal-diseases-where-are-we-in-high-throughput-screening
#19
Rohit Gundamaraju, Ravichandra Vemuri, Rajaraman Eri, Hamilton M Ishiki, Ericsson Coy-Barrera, Nagendra Sastry Yarla, Sócrates Golzio Dos Santos, Mateus Feitosa Alves, José Maria Barbosa Filho, Margareth F F M Diniz, Marcus T Scotti, Luciana Scotti
Identifying novel bio markers in gastro intestinal disease is a promising method where a comprehensive analysis of the metabolome is performed. Metabolomics has evolved enormously in the past decade, paving a path in gastro intestinal disease research, especially diseases which lead to high morbidity and mortality. Metabolomics involves identifying metabolites such as anti-oxidants, and amino acids etc., which are screened in the urine, feces and tissue samples. Certain cases employ advanced tools like GC-MS, 1HNMR and GC-MS/SPME which reveal valuable information concerning disease severity and differentiation...
December 20, 2016: Combinatorial Chemistry & High Throughput Screening
https://www.readbyqxmd.com/read/28000562/synchronized-fast-spe-and-uflc-methods-for-the-analyses-of-eight-antidiabetic-drugs-in-human-plasma
#20
Imran Ali, Kamlesh Dutta, A K Jain
The number of the diabetic patients is increasing rapidly globally. The treatment of these patients is a complex phenomenon due to the use of the different drugs. The present article reports a synchronized fast SPE-UFLC separation of eight antidiabetic drugs in human plasma. The separated drugs include metformin HCl, vildagliptin, gliclazide, linagliptin, sitagliptin, pioglitazone, glimepiride and repaglinide. The column used was Sunshell C18 (150 x 4.6 mm, 2.6 µm) with mobile phase of acetate buffer (0.05% TEA in 0...
December 20, 2016: Combinatorial Chemistry & High Throughput Screening
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