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https://www.readbyqxmd.com/read/27910934/superficial-vimentin-mediates-denv-2-infection-of-vascular-endothelial-cells
#1
Jie Yang, Lingyun Zou, Yi Yang, Jizhen Yuan, Zhen Hu, Hui Liu, Huagang Peng, Weilong Shang, Xiaopeng Zhang, Junmin Zhu, Xiancai Rao
Damage to vascular endothelial cells (VECs) is a critical hallmark of hemorrhagic diseases caused by dengue virus (DENV). However, the precise molecular event involved in DENV binding and infection of VECs has yet to be clarified. In this study, vimentin (55 kDa) was identified to be involved in DENV-2 adsorption into VECs. This protein is located on the surface of VECs and interacts with DENV-2 envelope protein domain III (EDIII). The expression level of the superficial vimentin on VECs was not affected by viral infection or siRNA interference, indicating that the protein exists in a particular mode...
December 2, 2016: Scientific Reports
https://www.readbyqxmd.com/read/27910925/thrombomodulin-regulates-monocye-differentiation-via-pkc%C3%AE-and-erk1-2-pathway-in-vitro-and-in-atherosclerotic-artery
#2
Chien-Sung Tsai, Yi-Wen Lin, Chun-Yao Huang, Chun-Min Shih, Yi-Ting Tsai, Nai-Wen Tsao, Chin-Sheng Lin, Chun-Che Shih, Hellen Jeng, Feng-Yen Lin
Thrombomodulin (TM) modulates the activation of protein C and coagulation. Additionally, TM regulates monocyte migration and inflammation. However, its role on monocyte differentiation is still unknown. We investigated the effects of TM on monocyte differentiation. First, we found that TM was increased when THP-1 cells were treated with phorbol-12-myristate-13-acetate (PMA). Overexpression of TM enhanced the macrophage markers, CD14 and CD68 expression in PMA-induced THP-1. TM siRNA depressed the PMA-induced increase of p21(Cip1/WAF1) via ERK1/2-NF-kB p65 signaling...
December 2, 2016: Scientific Reports
https://www.readbyqxmd.com/read/27910732/binding-of-anti-cardiovascular-drug-to-serum-albumin-an-insight-in-the-light-of-spectroscopic-and-computational-approaches
#3
Tajalli Ilm Chandel, Gulam Rabbani, MohsinVahid Khan, Masihuz Zaman, Parvez Alam, Yasser Shahein, Rizwan Hasan Khan
Isoprenaline hydrochloride is a potential cardiovascular drug helps in the smooth functioning of the heart muscles. So, we have performed the binding study of ISO with BSA. This study was investigated by UV absorption, fluorescence, synchronous fluorescence, circular dichroism etc. The analysis of intrinsic fluorescence data showed the low binding affinity of ISO. The binding constant Kb was 2.8×103 M-1 and binding stoichiometry (n) was approximately one and the Gibb's free energy change at 310 K was determined to be -8...
December 2, 2016: Journal of Biomolecular Structure & Dynamics
https://www.readbyqxmd.com/read/27910224/separating-and-identifying-the-four-stereoisomers-of-methyl-jasmonate-by-rp-hplc-and-using-cyclodextrins-in-a-novel-way
#4
Adrián Matencio, Mario J Bermejo-Gimeno, Francisco García-Carmona, José Manuel López-Nicolás
INTRODUCTION: Several authors have reported on the different bioactivities of methyl jasmonate (MeJA) stereoisomers. However, no simple, precise and cheap method for separating and identifying them using reversed-phase high performance liquid chromatography (RP-HPLC) has been developed. OBJECTIVE: (1) To create a simple, precise and cheap method for separating and identifying the four stereoisomers present in commercial racemic mixtures of MeJA and (2) to identify the four stereoisomers using molecular docking techniques and coinjection...
December 2, 2016: Phytochemical Analysis: PCA
https://www.readbyqxmd.com/read/27910192/novel-tacrine-based-pyrano-3-4-5-6-pyrano-2-3-b-quinolinones-synthesis-and-cholinesterase-inhibitory-activity
#5
Roshanak Hariri, Zahra Afshar, Mohammad Mahdavi, Maliheh Safavi, Mina Saeedi, Zahra Najafi, Reyhaneh Sabourian, Elahe Karimpour-Razkenari, Najmeh Edraki, Farshad Homayouni Moghadam, Abbas Shafiee, Mahnaz Khanavi, Tahmineh Akbarzadeh
In order to develop effective anti-cholinesterase compounds, a novel series of pyrano[3',4':5,6]pyrano[2,3-b]quinolinones were designed, synthesized, and evaluated in vitro against acetylcholinesterase (AChE) and butyrylcholinesterase (BChE). All derivatives showed very good AChE inhibitory (AChEI) activity (IC50  = 0.37-5.62 μM) compared with rivastigmine (IC50  = 11.07 μM). Among them, 11-amino-12-(2,3-dichlorophenyl)-3-methyl-7,8,9,10-tetrahydropyrano[3',4':5,6]pyrano[2,3-b]quinolin-1(12H)-one (6f) displayed the best inhibitory activity...
December 2016: Archiv der Pharmazie
https://www.readbyqxmd.com/read/27909961/short-peptides-regulate-gene-expression
#6
V Kh Khavinson, N S Lin'kova, S I Tarnovskaya
Short peptides constitute the system of signal molecules regulating the functions of the organism at the molecular, genetic, subcellular, cellular, and tissue levels. One short peptide can regulate dozens of genes, but the molecular mechanism of this process remains unclear. We suppose that short peptides penetrate through the cytoplasmic and nuclear membrane and bind to DNA. Spatial models of DNA-peptide complexes are constructed for 19 short peptides by the docking method. Some peptides have the same binding sites...
December 1, 2016: Bulletin of Experimental Biology and Medicine
https://www.readbyqxmd.com/read/27909956/docking-and-three-dimensional-quantitative-structure-activity-relationship-analyses-of-imidazole-and-thiazolidine-derivatives-as-aurora-a-kinase-inhibitors
#7
Chaeuk Im
Aurora A kinase is involved in the inactivation of apoptosis leading to ovarian, breast, colon, and pancreatic cancers. Inhibitors of Aurora A kinase promote aberrant mitosis resulting in arrest at a pseudo G1 state to induce mitotic catastrophe, ultimately leading to apoptosis. In this study, ligand-based and docking-based three-dimensional quantitative structure-activity relationship (3D-QSAR) analyses of imidazole and thiazolidine derivatives as potential Aurora A kinase inhibitors were performed. The results provided highly reliable and predictive 3D-QSAR comparative molecular similarity index analysis (CoMSIA) models with a cross-validated q(2) value of 0...
December 1, 2016: Archives of Pharmacal Research
https://www.readbyqxmd.com/read/27909846/benzimidazole-inhibitors-of-protein-kinase-ck2-potently-inhibit-the-activity-of-atypical-protein-kinase-rio1
#8
Konrad Kubiński, Maciej Masłyk, Andrzej Orzeszko
Benzimidazole derivatives of 5,6-dichlorobenzimidazole 1-β-D-ribofuranoside (DRB) comprise the important class of protein kinase CK2 inhibitors. Depending on the structure, benzimidazoles inhibit CK2 with different selectivity and potency. Besides CK2, the compounds can inhibit, with similar activity, other classical eukaryotic protein kinases (e.g. PIM, DYRK, and PKD). The present results show that a majority of the most common CK2 inhibitors can affect the atypical kinase Rio1 in a nanomolar range. Kinetic data confirmed the mode of action of benzimidazoles as typical ATP-competitive inhibitors...
December 1, 2016: Molecular and Cellular Biochemistry
https://www.readbyqxmd.com/read/27908755/synthesis-evaluation-and-molecular-modelling-studies-of-2-carbazol-3-yl-2-oxoacetamide-analogues-as-a-new-class-of-potential-pancreatic-lipase-inhibitors
#9
S N C Sridhar, George Ginson, P O Venkataramana Reddy, Mukund P Tantak, Dalip Kumar, Atish T Paul
A series of twenty four 2-(carbazol-3-yl)-2-oxoacetamide analogues were synthesized, characterized and evaluated for their pancreatic lipase (PL) inhibitory activity. Porcine PL was used against 4-nitrophenyl butyrate (method A) and tributyrin (methods B and C) as substrates during the PL inhibition assay. Compounds 7e, 7f and 7p exhibited potential PL inhibitory activity (IC50 values of 6.31, 8.72 and 9.58μM, respectively in method A; and Xi50 of 21.85, 21.94 and 26.2, respectively in method B). Further, inhibition kinetics of 7e, 7f and 7p against PL, using method A, revealed their competitive nature of inhibition...
November 18, 2016: Bioorganic & Medicinal Chemistry
https://www.readbyqxmd.com/read/27908712/potential-of-lignin-from-canna-edulis-ker-residue-in-the-inhibition-of-%C3%AE-d-glucosidase-kinetics-and-interaction-mechanism-merging-with-docking-simulation
#10
Fan Xie, Shengxiang Gong, Wei Zhang, Jinhong Wu, Zhengwu Wang
In this study, we extracted lignin from Canna edulis ker residue. Its chemical structure, inhibitory activity on α-D-glucosidase, and kinetics as well as interaction mechanism was investigated by using spectrum analysis and docking simulation. The isolated lignin was composed by guaiacyl and syringal units, and exhibited stronger inhibition on α-D-glucosidase than acarbose with the half maximal inhibitory concentration at 5.3±0.3mM. It was a non-competitive inhibitior with Km and Ki values of 0.53±0.02mM and 0...
November 28, 2016: International Journal of Biological Macromolecules
https://www.readbyqxmd.com/read/27908539/design-synthesis-molecular-docking-anti-proteus-mirabilis-and-urease-inhibition-of-new-fluoroquinolone-carboxylic-acid-derivatives
#11
Mohammed A A Abdullah, Gamal El-Din A A Abuo-Rahma, El-Shimaa M N Abdelhafez, Heba A Hassan, Rehab M Abd El-Baky
New hydroxamic acid, hydrazide and amide derivatives of ciprofloxacin in addition to their analogues of levofloxacin were prepared and identified by different spectroscopic techniques. Some of the prepared compounds revealed good activity against the urease splitting bacteria, Proteus mirabilis. The urease inhibitory activity was investigated using indophenol method. Most of the tested compounds showed better activity than the reference acetohydroxamic acid (AHA). The ciprofloxacin hydrazide derivative 3a and levofloxacin hydroxamic acid 7 experienced the highest activity (IC50=1...
November 9, 2016: Bioorganic Chemistry
https://www.readbyqxmd.com/read/27908268/synthesis-of-new-fluoro-benzimidazole-derivatives-as-an-approach-towards-the-discovery-of-novel-intestinal-antiseptic-drug-candidates
#12
Ulviye Acar, Begüm Nurpelin Sağlık, Yusuf Özkay, Zerrin Cantürk, Juan Bueno, Fatih Demirci
In the present study, nineteen new fluoro-benzimidazole derivatives, including nifuroxazide analogues, were synthesized by microwave-supported reactions and tested against a panel of pathogenic microorganisms consisting of resistant strains. The synthesized compounds were characterised and identified by FT-IR, 1H- and 13C-NMR, mass spectroscopy, and elemental analyses, respectively. In vitro antimicrobial and cytotoxic effects of the synthesized compounds were determined by microdilution and by [3-(4,5-dimethylthiazol-2-yl)-2,5-diphenyltetrazolium bromide] (MTT) assay...
December 1, 2016: Current Pharmaceutical Design
https://www.readbyqxmd.com/read/27908108/dual-hydrogen-bonding-motifs-in-complexes-formed-between-tropolone-and-formic-acid
#13
Deacon J Nemchick, Michael K Cohen, Patrick H Vaccaro
The near-ultraviolet π(*)←π absorption system of weakly bound complexes formed between tropolone (TrOH) and formic acid (FA) under cryogenic free-jet expansion conditions has been interrogated by exploiting a variety of fluorescence-based laser-spectroscopic probes, with synergistic quantum-chemical calculations built upon diverse model chemistries being enlisted to unravel the structural and dynamical properties of the pertinent ground [X̃(1)A(')] and excited [Ã(1)A(')π(*)π] electronic states. For binary TrOH ⋅ FA adducts, the presence of dual hydrogen-bond linkages gives rise to three low-lying isomers designated (in relative energy order) as INT, EXT1, and EXT2 depending on whether docking of the FA ligand to the TrOH substrate takes place internal or external to the five-membered reaction cleft of tropolone...
November 28, 2016: Journal of Chemical Physics
https://www.readbyqxmd.com/read/27907877/synthesis-alkaline-phosphatase-inhibition-studies-and-molecular-docking-of-novel-derivatives-of-4-quinolones
#14
Mariia Miliutina, Syeda Abida Ejaz, Shafi Ullah Khan, Viktor O Iaroshenko, Alexander Villinger, Jamshed Iqbal, Peter Langer
New and convenient methods for the functionalization of the 4-quinolone scaffold at positions C-1, C-3 and C-6 were developed. The 4-quinolone derivatives were evaluated for their inhibitory potential on alkaline phosphatase isozymes. Most of the compounds exhibit excellent inhibitory activity and moderate selectivity. The IC50 values on tissue non-specific alkaline phosphatase (TNAP) were in the range of 1.34 ± 0.11 to 44.80 ± 2.34 μM, while the values on intestinal alkaline phosphatase (IAP) were in the range of 1...
November 17, 2016: European Journal of Medicinal Chemistry
https://www.readbyqxmd.com/read/27905512/plant-phenolic-volatiles-inhibit-quorum-sensing-in-pectobacteria-and-reduce-their-virulence-by-potential-binding-to-expi-and-expr-proteins
#15
Janak Raj Joshi, Netaly Khazanov, Hanoch Senderowitz, Saul Burdman, Alexander Lipsky, Iris Yedidia
Quorum sensing (QS) is a population density-dependent regulatory system in bacteria that couples gene expression to cell density through accumulation of diffusible signaling molecules. Pectobacteria are causal agents of soft rot disease in a range of economically important crops. They rely on QS to coordinate their main virulence factor, production of plant cell wall degrading enzymes (PCWDEs). Plants have evolved an array of antimicrobial compounds to anticipate and cope with pathogens, of which essential oils (EOs) are widely recognized...
December 1, 2016: Scientific Reports
https://www.readbyqxmd.com/read/27905468/protein-peptide-molecular-docking-with-large-scale-conformational-changes-the-p53-mdm2-interaction
#16
Maciej Pawel Ciemny, Aleksander Debinski, Marta Paczkowska, Andrzej Kolinski, Mateusz Kurcinski, Sebastian Kmiecik
Protein-peptide interactions are often associated with large-scale conformational changes that are difficult to study either by classical molecular modeling or by experiment. Recently, we have developed the CABS-dock method for flexible protein-peptide docking that enables large-scale rearrangements of the protein chain. In this study, we use CABS-dock to investigate the binding of the p53-MDM2 complex, an element of the cell cycle regulation system crucial for anti-cancer drug design. Experimental data suggest that p53-MDM2 binding is affected by significant rearrangements of a lid region - the N-terminal highly flexible MDM2 fragment; however, the details are not clear...
December 1, 2016: Scientific Reports
https://www.readbyqxmd.com/read/27904805/hypothesis-on-serenoa-repens-bartram-small-extract-inhibition-of-prostatic-5%C3%AE-reductase-through-an-in-silico-approach-on-5%C3%AE-reductase-x-ray-structure
#17
Paolo Governa, Daniela Giachetti, Marco Biagi, Fabrizio Manetti, Luca De Vico
Benign prostatic hyperplasia is a common disease in men aged over 50 years old, with an incidence increasing to more than 80% over the age of 70, that is increasingly going to attract pharmaceutical interest. Within conventional therapies, such as α-adrenoreceptor antagonists and 5α-reductase inhibitor, there is a large requirement for treatments with less adverse events on, e.g., blood pressure and sexual function: phytotherapy may be the right way to fill this need. Serenoa repens standardized extract has been widely studied and its ability to reduce lower urinary tract symptoms related to benign prostatic hyperplasia is comprehensively described in literature...
2016: PeerJ
https://www.readbyqxmd.com/read/27904083/novel-sulfonamide-derivatives-carrying-a-biologically-active-3-4-dimethoxyphenyl-moiety-as-vegfr-2-inhibitors
#18
Mostafa Mohammed Ghorab, Mansour Sulaiman Alsaid, Yassin Mohammed Nissan, Abdelkader Elbadawy Ashour, Abdullah Abdulalrahman Al-Mishari, Ashok Kumar, Sheikh Fayaz Ahmed
Novel sulfonamides 3-19 with a biologically active 3,4-dimethoxyphenyl moiety were designed and synthesized. The structures of the synthesized compounds were established using elemental analyses, IR, (1)H-NMR, (13)C-NMR spectral data and mass spectroscopy. All the synthesized compounds were evaluated for their in vitro anticancer activity against four cancer cell lines, namely human hepatocellular carcinoma (HepG2), human medulloblastoma (Daoy), human cervical cancer (HeLa), and human colon cancer (HT-29), by using a 3-(4,5-dimethylthiazol-2-yl)-2,5-diphenyltetrazolium bromide (MTT) assay and dasatinib as the reference drug...
2016: Chemical & Pharmaceutical Bulletin
https://www.readbyqxmd.com/read/27903422/novel-butyrylcholinesterase-inhibitors-through-pharmacophore-modeling-virtual-screening-and-dft-based-approaches-along-with-design-of-bioisosterism-based-analogues
#19
Dhrubajyoti Gogoi, Amrita Kashyap Chaliha, Diganta Sarma, Bibhuti Bhusan Kakoti, Alak Kumar Buragohain
Ligand and structure-based pharmacophore models were used to identify the important chemical features of butyrylcholinesterase (BChE) inhibitors. A training set of 16 known structurally diverse compounds with a wide range of inhibitory activity against BChE was used to develop a quantitative ligand-based pharmacophore (Hypo1) model to identify novel BChE inhibitors in virtual screening databases. A structure-based pharmacophore hypothesis (Phar1) was also developed with the ligand-binding site of BChE in consideration...
November 27, 2016: Biomedicine & Pharmacotherapy, Biomédecine & Pharmacothérapie
https://www.readbyqxmd.com/read/27903311/comparison-of-neural-histomorphology-in-tail-tips-from-pigs-docked-using-clippers-or-cautery-iron
#20
N J Kells, N J Beausoleil, C B Johnson, M A Sutherland, R S Morrison, W Roe
Tail docking of pigs is commonly performed to reduce the incidence of unwanted tail-biting behaviour. Two docking methods are commonly used: blunt trauma cutting (i.e. using side clippers), or cutting and concurrent cauterisation using a hot cautery iron. A potential consequence of tail amputation is the development of neuromas at the docking site. Neuromas have been linked to neuropathic pain, which can influence the longer-term welfare of affected individuals. To determine whether method of tail docking influences the extent of neuroma formation, 75 pigs were allocated to one of three treatments at birth: tail docked using clippers; tail docked using cautery iron; tail left intact...
December 1, 2016: Animal: An International Journal of Animal Bioscience
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