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Combinatorial Chemistry & High Throughput Screening

Amit Rai, Vinit Raj, Mohamed Hodhod Aboumanei, Ashok K Singh, Amit K Keshari, Suraj P Verma, Sudipta Saha
Interleukin-6 has become an attractive protein target. This is found in the progression of colon cancer. It performs various functions in the colon cancer cells such as inflammation, activates various cell types signaling and also promotes proliferation in colon cancer cells. It is a valid target to develop of anticolon cancer drug. The purpose of our study is to develop the Three-dimensional Quantitative Structure-Activity Relationship (3D-QSAR) models, pharmacophore modeling and docking study as well as MD simulation to find out the novel potent inhibitors that bind with Interleukin-6 in colon cancer treatment...
May 9, 2017: Combinatorial Chemistry & High Throughput Screening
Mohd Athar, Mohsin Yousuf Lone, Vijay M Khedkar, Ashish Radadiya, Anamik Shah, Prakash C Jha
Vinca domain of tubulin protein is a potent binding domain for various microtubule targeting drugs (MTD). However, binding mechanism and structure-activity-relationship (SAR) of this domain is not well understood in terms of ligand-receptor interactions and structure functionality requirements. Possibly, this limits the exploitation of this domain for developing novel clinical leads. Therefore, any step towards modelling and comprehension is of central contour. With this objective, we present here an In-silico insight through the development of a robust pharmacophore model and SAR analysis on a set of 26 well known Vinca domain binders of tubulin protein...
May 9, 2017: Combinatorial Chemistry & High Throughput Screening
Begüm Evranos Aksöz, Gülberk Uçar, Sadık Taşkın Taş, Erkan Aksöz, Kemal Yelekçi, Açelya Erikçi, Yıldırım Sara, Alper İskit
A series of new 2-pyrazoline and hydrazone derivatives were synthesized. Their structural elucidation was performed by IR, 1H NMR, 13C NMR, mass spectral data, and elemental analyses. The MAO inhibitory and antidepressant activities of the novel compounds were investigated by in vitro and in vivo screening tests. All compounds inhibited recombinant hMAO-A potently, competetively and reversibly. All of the compounds inhibited hMAO-A more potently than moclobemide, the well known reversible MAO-A inhibitor. Compounds 8a, 8b, 8c, 8d, 8e and 8g inhibited hMAO-A more selectively than moclobemide...
May 3, 2017: Combinatorial Chemistry & High Throughput Screening
Begüm Evranos Aksöz, Gülberk Uçar, Kemal Yelekçi
A series of 3,5-diaryl-2-pyrazoline derivatives was synthesized via the reaction of various chalcones with hydrazide compounds in ethanol. Structural elucidation of the compounds was performed by IR, 1H NMR, 13C NMR, mass spectral data, and elemental analyses. The new compounds were tested for their human monoamine oxidase (hMAO) inhibitory activities. All compounds were found to be competitive, reversible, and selective inhibitors for hMAO-A. Compounds 5a, 5b, 5f, 5h, 5i and 5l showed higher selectivity towards hMAO than moclobemide, the known selective and competitive hMAO-A inhibitor...
May 3, 2017: Combinatorial Chemistry & High Throughput Screening
Hoorieh Djahaniani, Farzaneh Fatemi, Bita Mohtat
A one-pot, three-component reaction of benzothiazole, dialkyl acetylenedicarboxylates, and hydroxyl aromatic compounds under solvent-free grinding conditions has been enclosed. This protocol affords a fast and green approach to synthesize of 2-benzothiazole derivatives that are the biological interesting compounds in an efficient and atom-economic manner.
May 2, 2017: Combinatorial Chemistry & High Throughput Screening
Jelena Oluić, Katarina Nikolic, Jelica Vucicevic, Zarko Gagic, Slavica Filipic, Danica Agbaba
PI3K/mTOR kinase signaling pathway plays a very important role in cell growth, survival and regulation of proliferation. Altered activity of this signaling pathway is one of the most common aberrations found in various forms of neoplastic lesions. 3D-QSAR pharmacophore modeling studies were performed on two groups comprised of 37 and 48 dual mTOR/P3IK inhibitors, resulting in four reliable PLS models with good statistical parameters (q2 = 0.72, r2pred = 0.93; q2 = 0.81, r2pred = 0.88 for 3D-QSAR (mTOR) models and q2 = 0...
April 27, 2017: Combinatorial Chemistry & High Throughput Screening
Mohammad Nikpassand, Leila Zare Fekri, Mozhdeh Nabatzadeh
Korea advanced institute of science and technology cubic ordered mesoporous silica (KIT-6 mesoporous) silica coated magnetite nanoparticles, is an effective, eco-benign and recyclable catalyst for the electrophilic substitution reactions of indoles with various synthetized aldehydes to afford the corresponding novel diindolylmethanes in high yields and short reaction times. The catalyst can be recovered and reused without loss of activity. The work-up of the reaction consists of a simple separation, followed by concentration of the crude product and purification...
April 25, 2017: Combinatorial Chemistry & High Throughput Screening
Ting Hou, Zhen Wang, Yidi Sun, Chenglin Liu, Junyi Li, Yixue Li
Most patients with early stage endometrioid adenocarcinoma are treated with hysterectomy and bilateral oophorectomy to prevent ovarian metastasis. But this surgical menopause leads to some long-term sequelae for premenopausal women, especially for young women of childbearing age. This population-based study was to evaluate the safety of ovarian preservation in young women with stage I endometrioid adenocarcinoma.Patients of age 50 or younger than 50 with stage I endometrioid adenocarcinoma were explored from the Surveillance, Epidemiology, and End Results program database during 2004 to 2013...
April 17, 2017: Combinatorial Chemistry & High Throughput Screening
Chenglin Liu, Peng Cui, Tao Huang
BACKGROUND: The cell cycle-regulated genes express periodically with the cell cycle stages, and the identification and study of these genes can provide a deep understanding of the cell cycle process. Large false positives and low overlaps are big problems in cell cycle-regulated gene detection. METHODS: Here, a computational framework called DLGene was proposed for cell cycle-regulated gene detection. It is based on the convolutional neural network, a deep learning algorithm representing raw form of data pattern without assumption of their distribution...
April 17, 2017: Combinatorial Chemistry & High Throughput Screening
Priyanka Dhiman, Neelam Malik, Anurag Khatkar
This is an exciting period for research on monoamine oxidase and its effects on central nervous system. As the current hitting-one-target therapeutic strategy has become quite inefficient for the treatment of various neurological disorders. The objective of this review is to identify and critically discuss the computational development of multi-target natural and related ligand-MAO protein docking approaches in the study of monoamine oxidase (MAO) enzymes. Computational development of the new compounds form natural and related synthetic origin, active as MAO inhibitors (MAOIs) were discussed in some detail...
April 14, 2017: Combinatorial Chemistry & High Throughput Screening
S Zheng
BACKGROUND: Heterocyclic scaffold, benzotriazole and its derivatives are potential anaesthetic agents that are acting locally. OBJECTIVE: QSAR and docking analysis of previously synthesized benzotriazolyl derivatives were modelled for their local anaesthetic action using computer assisted multiple regression analysis. It provides the insight about the structural requirements for the local anaesthetic action. METHOD: A training set comprises of 16 molecules and test set of 8 molecules were selected for present investigation by using sphere exclusion method with dissimilarity value of +4...
April 13, 2017: Combinatorial Chemistry & High Throughput Screening
Yao Huang, Dong Liang, Jingfeng Liu, Jinhua Zeng, Yongyi Zeng
Recently, immunotherapy has attracted more attentions to fight cancer due to its selectivity, long lasting effects, and demonstrated better overall survival and tolerance, when compared to patients treated with conventional chemotherapy or radiotherapy alone. The anti-tumor response of patient with cancer is improved either by increasing the effector cell number, the production of soluble mediators, or by modulating the host's immune checkpoint. Over the last decades, many new approaches in immunotherapy have been developed, such as immune checkpoint inhibitors, chimeric antigen receptor T cells (CART), specific T-cell -receptor T cells (TCRT) and cancer vaccine, some of which has been approved by FDA to treat several cancer types...
March 15, 2017: Combinatorial Chemistry & High Throughput Screening
Behnoosh Bahadori, Morteza Atabati
Lipophilicity represents one of the most studied and most frequently used fundamental physicochemical properties. In the present work harmony search (HS) algorithm is suggested to feature selection in quantitative structure-property relationship (QSPR) modeling to predict lipophilicity of neutral, acidic, basic and amphotheric drugs that were determined by UHPLC. Harmony search is a music-based metaheuristic optimization algorithm. It was affected by the observation that the aim of music is to search for a perfect state of harmony...
March 15, 2017: Combinatorial Chemistry & High Throughput Screening
Mayank Rashmi, Manoj Kumar Yadav, D Swati
Plasmodium knowlesi has been recently recognized as a human malarial parasite, particularly in the region of south-east Asia. The effective prevention and treatment of this disease is increasingly bound to fail due to the emergence of drug resistance. Hence, design of new drugs against known targets is gaining importance. Pyrimidine pathway is a crucial metabolic pathway in P. knowlesi, and the enzymes involved are also unique in terms of their structure and function as compared to its human counterpart. Thus targeting Dihydroorotase, an enzyme involved in the pyrimidine pathway, provides a promising route for novel drug development...
March 15, 2017: Combinatorial Chemistry & High Throughput Screening
Lalita Dahiya, Manoj Kumar Mahapatra, Ramandeep Kaur, Vipin Kumar, Manoj Kumar
Metabolic disorders associated with diabetic patients are a serious concern. Aldose reductase (ALR2) has been identified as first rate-limiting enzyme in the polyol pathway which catalyzes the reduction of glucose to sorbitol. It represents one of the validated targets to develop potential new chemical entities for the prevention and subsequent progression of microvascular diabetic complications. In order to further understand the intricate structural prerequisites of molecules to act as ALR2 inhibitors, ligand-based pharmacophore model, atom-based 3D-QSAR and structure based drug design studies have been performed on a series of 2,4-thiazolidinedione derivatives with ALR2 inhibitory activity...
March 15, 2017: Combinatorial Chemistry & High Throughput Screening
Qilin Xiang, Kaiyan Feng, Bo Liao, Yuewu Liu, Guohua Huang
Protein malonylation is a newly discovered post-translational modification. Due to the limitations of experimental techniques, it is a great challenge to fast and accurately identify malonylation sites. We proposed a computational method to address the problem by extracting protein segments so that the lysine is at the center of each segment, which were further coded by the pseudo amino acid compositions. Then a support vector machine classifier trained by a training dataset was built to distinguish malonylation sites from non-malonylation ones...
March 14, 2017: Combinatorial Chemistry & High Throughput Screening
Qianwu Ni, Lei Chen
Correct prediction of protein structural class is beneficial to investigation on protein functions, regulations and interactions. In recent years, several computational methods have been proposed in this regard. In this study, a feature and algorithm selection method was presented for improving the accuracy of protein structural class prediction. The amino acid compositions and physiochemical features were adopted to represent features and thirty-eight machine learning algorithms collected in Weka were employed...
March 14, 2017: Combinatorial Chemistry & High Throughput Screening
Zhijun Liao, Xinrui Wang, Xingyong Chend, Quan Zoub
The Krüppel-like factors (KLFs)are a family of containing zinc finger(ZF) motif transcription factors with 18 members in human genome.KLFs possess various physiological functionrelating withnumerous cancers and other diseases. Here we perform a binary-class classification of KLFs and non-KLFs and conserved motifs analysis of human KLFs. We search and cluster the protein sequences andseparate them into training datasetand test dataset(containing only negative samples), after extracting the 188-dimensional(188D) feature vectors we carry out category with four classifiers(GBDT, libSVM, RF, and k-NN), and use 10-fold cross-validation...
March 13, 2017: Combinatorial Chemistry & High Throughput Screening
JianZhao Gao, Xue-Wen Tao, Jia Zhao, Yuan-Ming Feng, Yu-Dong Cai, Ning Zhang
Lysine acetylation, as one type of post-translational modifications (PTM), plays key roles in cellular regulations and can be involved in a variety of human diseases. However, it is often high-cost and time-consuming to use traditional experimental approaches to identify the lysine acetylation sites. Therefore, effective computational methods should be developed to predict the acetylation sites. In this study, we developed a position-specific method for epsilon lysine acetylation site prediction. Various kinds of features such as position specific scoring matrix (PSSM), amino acid factors (AAF), and disorders were incorporated...
March 13, 2017: Combinatorial Chemistry & High Throughput Screening
ShaoPeng Wang, Yu-Hang Zhang, Ning Zhang, Lei Chen, Tao Huang, Yu-Dong Cai
Lantibiotics, which are usually produced from Gram-positive bacteria, are regarded as one type of special bacteriocins. Lantibiotics have unsaturated amino acid residues formed by lanthionine (Lan) and β-methyllanthionine (MeLan) residues as a ring structure in the peptide. They are derived from the serine and threonine residues and are essential to preventing the growth of other similar strains. In this pioneering work, we firstly proposed a machine learning method to recognize and predict the Lan and MeLan residues in the protein sequences of lantibiotics...
March 10, 2017: Combinatorial Chemistry & High Throughput Screening
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