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Combinatorial Chemistry & High Throughput Screening

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https://www.readbyqxmd.com/read/28637411/venom-peptides-and-toxins-a-prospective-spearhead-in-cancer-treatment
#1
Janet Pik Ching Wong, Bin Li, Hang Fai Kwok
Cancer is a condition of genetically or environmentally mutated, uncontrollable cell growth that directly affects human morbidity and mortality. Many treatments have been adopted to reduce cancer cell proliferation; however, new mutated developments of some cancer cells have started to show resistance towards current therapies and treatments that cause some drugs to lose their efficacy. Additionally, deleterious side-effects of some hard application methods like radiation therapy, chemotherapy, and surgery are less favorable...
June 21, 2017: Combinatorial Chemistry & High Throughput Screening
https://www.readbyqxmd.com/read/28637410/new-research-for-quinazoline-2-4-diones-as-hppd-inhibitors-based-on-2d-mlr-and-3d-qsar-models
#2
Ying Fu, Yi-Na Sun, Hai-Feng Cao, Ke-Han Yi, Li-Xia Zhao, Jia-Zhong Li, Fei Ye
4-Hydroxyphenylpyruvate dioxygenase (HPPD), converting p-hydroxyphenylpyruvate to homogentisate, is an important target for treating type I tyrosinemia and synthesizing novel herbicides due to its significant role in tyrosine catabolism. HPPD inhibitors, sulcotrione, mesotrione and benzobicylon etc. have been used in commercialized herbicides by binding to HPPD. Based on the structure-activity relationships, a series of quinolinone-2,4-diones derivatives were studied using combined of 2D-MLR and 3D-QSARand the structural requirements for their HPPD inhibition have been investigated...
June 21, 2017: Combinatorial Chemistry & High Throughput Screening
https://www.readbyqxmd.com/read/28641513/first-total-synthesis-of-pamamycin-621d
#3
Hassan Norouzi-Arasi, Xavier Jesus Salom-Roig, Steve Lanners, Gilles Hanquet
Pamamycin-621D, a member of a large family of macrodiolides with antimycobacterial properties, has been synthesized and fully characterized for the first time. A convergent and flexible strategy based on a key aldol coupling delivered this less abundant pamamycin congener. Furthermore, the synthesis of a new unsaturated precursor using cross-metathesis was developed in order to suppress regioselectivity issues in the aldol coupling step.
June 15, 2017: Combinatorial Chemistry & High Throughput Screening
https://www.readbyqxmd.com/read/28641512/molecular-docking-and-molecular-dynamics-simulation-based-approach-to-explore-the-dual-inhibitor-against-hiv-1-reverse-transcriptase-and-integrase
#4
Subhash Chander, Rajan Kumar Pandey, Ashok Penta, Bhanwar Singh Choudhary, Manish Sharma, Ruchi Malik, Vijay Kumar Prajapati, Sankaranarayanan Murugesan
HIV integrase (IN) and reverse transcriptase (RT) are key enzymes for the replication of HIV-1. DNA polymerase and ribonuclease H (RNase H) are the two catalytic domains of HIV-1 RT which are validated as drug targets because of their essence for replication. IN and RNase H domain of RT share the striking structural similarity; it contains conserved DDE triad (two aspartates and one glutamate) and a pair of divalent Mg2+/Mn2+ ions at their catalytic core domain. Therefore, the search of compounds with dual inhibition of IN and RNase H can be the viable and more efficacious approach for the drug development against both wild and drug resistance strains of HIV...
June 15, 2017: Combinatorial Chemistry & High Throughput Screening
https://www.readbyqxmd.com/read/28571540/caffeic-acid-in-dermatological-formulations-in-vitro-release-profile-and-skin-absorption
#5
Caroline Magnani Spagnol, Leonardo Delello Di Filippo, Vera Lucia Borges Isaac, Marcos Antonio Corrêa, Hérida Regina Nunes Salgado
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 experiments...
June 1, 2017: Combinatorial Chemistry & High Throughput Screening
https://www.readbyqxmd.com/read/28571539/polymer-supported-8-phenylmenthyl-auxiliary-as-an-effective-solid-phase-chiral-inductor-in-the-addition-of-nucleophiles-to-n-acyliminium-ions
#6
Oscar Forero-Doria, Leonard S Santos, Fabiane M Nachtigall, Nagula Shankaraiah
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...
June 1, 2017: Combinatorial Chemistry & High Throughput Screening
https://www.readbyqxmd.com/read/28571538/high-throughput-screening-assay-to-identify-modulators-of-il-17-expression
#7
Mohamed Boudjelal, Ana Maria Ruiz-Avendano, Gonzalo Colmenarejo, Sergio A Senar-Sancho, Ashley Barnes, Stephen A Harrison
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 volume of 8 μL in 1536 well plates for HTS use in screening a library of > 350k compounds...
June 1, 2017: Combinatorial Chemistry & High Throughput Screening
https://www.readbyqxmd.com/read/28486913/pharmacophore-3d-qsar-models-and-dynamic-simulation-of-1-4-benzothiazines-for-colorectal-cancer-treatment
#8
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
https://www.readbyqxmd.com/read/28486912/structural-investigation-of-vinca-domain-tubulin-binders-by-pharmacophore-atom-based-qsar-docking-and-molecular-dynamics-simulations
#9
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
https://www.readbyqxmd.com/read/28474547/new-hmao-a-inhibitors-with-potential-antidepressant-activity-design-synthesis-biological-screening-and-evaluation-of-pharmacological-activity
#10
Begüm Evranos Aksöz, Gülberk Uçar, Sadık Taşkın Taş, Erkan Aksöz, Kemal Yelekçi, Açelya Erikçi, Yıldırım Sara, Alper Bektas 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
https://www.readbyqxmd.com/read/28474546/design-synthesis-and-hmao-inhibitory-screening-of-novel-2-pyrazoline-analogues
#11
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
https://www.readbyqxmd.com/read/28464761/three-component-reaction-of-bzt-acetylenic-esters-phenoles-synthesis-of-dialkyl-2-benzo-d-thiazol-derivatives-under-grinding
#12
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
https://www.readbyqxmd.com/read/28460621/3d-qsar-virtual-screening-docking-and-design-of-dual-pi3k-mtor-inhibitors-with-enhanced-antiproliferative-activity
#13
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
https://www.readbyqxmd.com/read/28443502/fe3o4-sio2-kit-6-as-an-efficient-and-reusable-catalyst-for-the-synthesis-of-novel-derivatives-of-3-3-aryl-1-phenyl-1h-pyrazol-4-yl-methylene-bis-1h-indole
#14
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
https://www.readbyqxmd.com/read/28413975/the-safety-of-ovarian-preservation-in-stage-i-endometrioid-adenocarcinoma-based-on-propensity-score-matching
#15
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
https://www.readbyqxmd.com/read/28413974/identification-of-cell-cycle-regulated-genes-by-convolutional-neural-network
#16
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
https://www.readbyqxmd.com/read/28413973/docking-related-survey-on-natural-product-based-new-monoamine-oxidase-inhibitors-and-their-therapeutic-potential
#17
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
https://www.readbyqxmd.com/read/28412906/combined-approach-of-qsar-and-docking-studies-for-the-design-of-local-anaesthetic-agents
#18
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
https://www.readbyqxmd.com/read/28302019/the-breakthroughs-in-cancer-immune-checkpoint-based-therapy-a-review-of-development-in-immune-checkpoint-study-and-its-application
#19
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
https://www.readbyqxmd.com/read/28302018/harmony-search-as-a-powerful-tool-for-feature-selection-in-qspr-study-of-the-drugs-lipophilicity
#20
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
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