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Combinatorial Chemistry & High Throughput Screening

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https://www.readbyqxmd.com/read/29076424/physicochemical-characterization-of-mitragyna-speciosa-alkaloid-extract-and-mitragynine-using-in-vitro-high-throughput-assays
#1
Wai Mun Kong, Zamri Chik, Zahurin Mohamed, Mohammed A Alshawsh
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-Fast Liquid Chromatography (UFLC)...
October 26, 2017: Combinatorial Chemistry & High Throughput Screening
https://www.readbyqxmd.com/read/29065826/green-synthesis-of-palladium-titanium-dioxide-nanoparticles-and-their-application-for-the-reduction-of-methyl-orange-congo-red-and-rhodamine-b-in-aqueous-medium
#2
Mehdi Maham, Mahmoud Nasrollahzadeh, Mojtaba Bagherzadeh, Reza Akbari
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)...
October 23, 2017: Combinatorial Chemistry & High Throughput Screening
https://www.readbyqxmd.com/read/28982323/zno-nanoparticles-as-an-efficient-catalyst-for-the-synthesis-of-functionalized-benzenes-multicomponent-reactions-of-sulfonoketenimides
#3
Faramarz Rostami Charati, Reza Akbari
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.
October 4, 2017: Combinatorial Chemistry & High Throughput Screening
https://www.readbyqxmd.com/read/28969547/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
#4
Shahrzad Abdolmohammadi, Akram Hosseinian, Saman Dahi-Azar, Mahdieh Mohammadnejad
AIM AND OBJECTIVE: The importance of acridine core structure and other heterocycles containing its framework is well known, as they are found in numerous compounds with a variety of biological effects. Pyridine is also an important solvent and heterocyclic nucleus for the design and synthesis of novel molecules with biological properties. It occurs in several natural compounds which are used as a precursor in agrochemicals and pharmaceuticals. The utility of nanostructured metal salts because of their small size and high surface area as catalysts in organic synthesis has drawn special attention due to their better properties such as slower reaction rate, reusability of the catalyst, and higher yields of products compared to the bulk size...
October 2, 2017: Combinatorial Chemistry & High Throughput Screening
https://www.readbyqxmd.com/read/28950808/engineering-of-an-episomal-plasmid-suitable-for-high-throughput-expression-in-pichia-pastoris
#5
Huan Chen, Cui Cao, Anna Kulinich, Li Liu, Yong-Sam Jung, Josef Voglmeir
AIM AND OBJECTIVE: This study describes the design and evaluation of an expression vector for Pichia pastoris (pPICZαBHF), which is based on the commercial vector construct pPICZαB. MATERIAL AND METHOD: The performance of pPICZαBHF was evaluated with red fluorescence protein as a reporter. Additional His- and Flag-tags on the N-terminal ensure a simplified protein purification procedure. Transformation efficiency, expression level and plasmid maintenance were studied in order to test the functionality and usefulness of the constructed vector...
September 25, 2017: Combinatorial Chemistry & High Throughput Screening
https://www.readbyqxmd.com/read/28814230/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
#6
Mohammad Ramezani, Jamal Shamsara
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 MMP-13 inhibitors using a receptor structure (PDB code: 3O2X) which had been demonstrated a good performance in a cross-docking study...
August 16, 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
#7
Jelena Oluić, Katarina Nikolic, Jelica Vucicevic, Zarko Gagic, Slavica Filipic, Danica Agbaba
AIM AND OBJECTIVE: Altered activity of PI3K/mTOR signaling pathway is one of the most common aberrations found in various forms of neoplastic lesions. Dual inhibition of PI3K and mTOR represents a reasonably attractive concept in potential cancer treatment. The main aim of this work was to design novel PI3K/mTOR inhibitors with enhanced antiproliferative activity. MATERIALS AND METHODS: 3D-QSAR pharmacophore modeling studies were performed on two groups comprised of 37 and 48 dual PI3K/mTOR inhibitors...
August 10, 2017: Combinatorial Chemistry & High Throughput Screening
https://www.readbyqxmd.com/read/28738767/synthesis-and-anticancer-evaluation-of-thiazacridine-derivatives-reveals-new-selective-molecules-to-hematopoietic-neoplastic-cells
#8
Moacyr Jesus Barreto de Melo Rêgo, Wanessa Layssa Batista de Sena, Ricardo Olímpio de Moura, Iris Trindade Tenório Jacob, Thiago Ubiratan Lins E Lins, Michelly Cristiny Pereia, Maria do Carmo Alves de Lima, Marina Rocha Galdino-Pitta, Ivan da Rocha Pitta, Maira Galdino da Rocha Pitta
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-thioxo-thiazolidin-2-one (LPSF/AC-129)...
July 24, 2017: Combinatorial Chemistry & High Throughput Screening
https://www.readbyqxmd.com/read/28738766/molecular-dynamics-and-biological-evaluation-of-2-chloro-7-cyclopentyl-7h-pyrrolo-2-3-d-pyrimidine-derivatives-against-breast-cancer
#9
Kulathooran Singaram, Dhamodaran Marimuthu, Selvakumar Baskaran, Suresh Kumar Chinaga, Dhivya Shanmugarajan, Thangavel Vadivel
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 active site of protein to study its stability and behaviour in nanoscale and in future this lead can serve as drug candidate to therapy ER-alpha for breast cancer...
July 24, 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
#10
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/antioxidant-antigenotoxic-and-cytotoxic-activity-of-anthocephalus-cadamba-roxb-miq-bark-fractions-and-their-phytochemical-analysis-using-uplc-esi-qtof-ms
#11
Madhu Chandel, Manish Kumar, Upendra Sharma, Bikram Singh, Satwinderjeet Kaur
Background: Anthocephalus cadamba is used in traditional and folklore medicinal system. Objectives: In order to validate its traditional medicinal claim, the present study was designed to assess antioxidant, antigenotoxic and cytotoxic activity of fractions from Anthocephalus cadamba bark and to identify their active phytoconstituents. Methods: The four fractions viz. hexane (HACB), chloroform (CACB), ethylacetate (EACB) and n-butanol (NACB) were fractionated from the crude methanol extract from bark of A...
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
#12
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
#13
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
#14
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
#15
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
#16
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
#17
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
#18
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
#19
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/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
#20
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
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