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https://www.readbyqxmd.com/read/29793215/in-silico-insight-into-voltage-gated-sodium-channel-1-7-inhibition-for-anti-pain-drug-discovery
#1
Mingxing Wang, Wei Li, Ying Wang, Yongbo Song, Jian Wang, Maosheng Cheng
Studies on human genetics have implicated the voltage-gated sodium channel Nav1.7 as an appealing target for the treatment of pain. In this study, we put forward a ligand-based pharmacophore for the first time, which was generated by a set of multiple chemical scaffolds including sulfonamide and non-sulfonamide derivatives and consisted of four chemical features: an aromatic ring, a hydrophobic group and two hydrogen acceptors. The active cavity was divided into three regions according to the properties of the amino acids surrounded and was used for the docking of 16 known active inhibitors...
May 18, 2018: Journal of Molecular Graphics & Modelling
https://www.readbyqxmd.com/read/29793210/polypharmacological-profile-of-1-2-dihydro-2-oxo-pyridine-3-carboxamides-in-the-endocannabinoid-system
#2
Andrea Chicca, Chiara Arena, Simone Bertini, Francesca Gado, Elena Ciaglia, Mario Abate, Maria Digiacomo, Margherita Lapillo, Giulio Poli, Maurizio Bifulco, Marco Macchia, Tiziano Tuccinardi, Jürg Gertsch, Clementina Manera
The endocannabinoid system (ECS) represents one of the major neuromodulatory systems involved in different physiological and pathological processes. Multi-target compounds exert their activities by acting via multiple mechanisms of action and represent a promising pharmacological modulation of the ECS. In this work we report 4-substituted and 4,5-disubstituted 1,2-dihydro-2-oxo-pyridine-3-carboxamide derivatives with a broad spectrum of affinity and functional activity towards both cannabinoid receptors and additional effects on the main components of the ECS...
May 14, 2018: European Journal of Medicinal Chemistry
https://www.readbyqxmd.com/read/29793200/influence-of-auxochrome-group-in-disperse-dyes-bearing-azo-groups-as-chromophore-center-in-the-biotransformation-and-molecular-docking-prediction-by-reductase-enzyme-implications-and-assessment-for-environmental-toxicity-of-xenobiotics
#3
Jefferson Honorio Franco, Bianca F da Silva, Elisangela Franciscon G Dias, Alexandre A de Castro, Teodorico C Ramalho, Maria Valnice Boldrin Zanoni
Synthetic azo dyes have increasingly become a matter of great concern as a result of the genotoxic and mutagenic potential of the products derived from azo dye biotransformation. This work evaluates the manner in which reducing enzymes produced by Escherichia coli (E. coli) act on three disperse dyes bearing azo groups, namely Disperse Red 73 (DR 73), Disperse Red 78 (DR 78), and Disperse Red 167 (DR 167). UV-Vis spectrophotometry, high-performance liquid chromatography with diode array detector (HPLC-DAD), and liquid chromatography mass spectrometry (LC-MS/MS) were applied towards the identification of the main products...
May 21, 2018: Ecotoxicology and Environmental Safety
https://www.readbyqxmd.com/read/29793147/study-on-the-interactions-between-toxic-nitroanilines-and-lysozyme-by-spectroscopic-approaches-and-molecular-modeling
#4
Yunlan Gu, Yanqing Wang, Hongmei Zhang
Being exogenous environmental pollutants, nitroanilines (NAs) are highly toxic and have mutagenic and carcinogenic activity. Being lack of studies on interactions between NAs and lysozyme at molecular level, the binding interactions of lysozyme with o-nitroaniline (oNA), m-nitroaniline (mNA) and p-nitroaniline (pNA) were investigated by means of steady-state fluorescence, synchronous fluorescence, UV-vis absorption spectroscopy, as well as molecular modeling. The experimental results revealed that the fluorescence of lysozyme is quenched by oNA and mNA through a static quenching, while the fluorescence quenching triggered by pNA is a combined dynamic and static quenching...
May 5, 2018: Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy
https://www.readbyqxmd.com/read/29793142/synthesis-of-aryl-pyrazole-via-suzuki-coupling-reaction-in-vitro-mushroom-tyrosinase-enzyme-inhibition-assay-and-in-silico-comparative-molecular-docking-analysis-with-kojic-acid
#5
Pervaiz Ali Channar, Aamer Saeed, Fayaz Ali Larik, Bakhtawar Batool, Saima Kalsoom, M M Hasan, Mauricio F Erben, Hesham R El-Seedi, Musrat Ali, Zaman Ashraf
Aryl pyrazoles are well recognized class of heterocyclic compounds found in several commercially available drugs. Owing to their significance in medicinal chemistry, in this current account we have synthesized a series of suitably substituted aryl pyrazole by employing Suzuki cross-coupling reaction. All compounds were evaluated for inhibition of mushroom tyrosinase enzyme both in vitro and in silico. Compound 3f (IC50  = 1.568 ± 0.01 µM) showed relatively better potential compared to reference kojic acid (IC50  = 16...
April 30, 2018: Bioorganic Chemistry
https://www.readbyqxmd.com/read/29793051/promising-antileishmanial-activity-of-novel-imidazole-antifungal-drug-luliconazole-against-leishmania-major-in-vitro-and-in-silico-studies
#6
Azar Shokri, Mahdi Abastabar, Masoud Keighobadi, Saeed Emami, Mahdi Fakhar, Saeed Hosseini Teshnizi, Koichi Makimura, Ali Rezaei-Matehkolaei, Hassan Mirzaei
OBJECTIVES: Pentavalent antimonials have been used for the treatment of leishmaniasis for more than 70 years; however their toxicity limits their benefits. Unfortunately, the efficacy of the first line drugs has been decreased and resistance seems to be noticeable. Luliconazole is a new azole with unique effects on fungi which has not been tested on Leishmania parasites yet. METHODS: In the present study, we evaluated cytotoxicity and anti-leishmanial activities of Luliconazole on promastigotes and intracellular amastigotes of Leishmania major (L...
May 21, 2018: Journal of Global Antimicrobial Resistance
https://www.readbyqxmd.com/read/29793023/kinetics-and-stereochemistry-of-linb-catalyzed-%C3%AE-hbcd-transformation-comparison-of-in-vitro-and-in-silico-results
#7
Norbert V Heeb, Manuel Mazenauer, Simon Wyss, Birgit Geueke, Hans-Peter E Kohler, Peter Lienemann
LinB is a haloalkane dehalogenase found in Sphingobium indicum B90A, an aerobic bacterium isolated from contaminated soils of hexachlorocyclohexane (HCH) dumpsites. We showed that this enzyme also converts hexabromocyclododecanes (HBCDs). Here we give new insights in the kinetics and stereochemistry of the enzymatic transformation of δ-HBCD, which resulted in the formation of two pentabromocyclododecanols (PBCDols) as first- (P1δ , P2δ ) and two tetrabromocyclododecadiols (TBCDdiols) as second-generation products (T1δ , T2δ )...
May 12, 2018: Chemosphere
https://www.readbyqxmd.com/read/29792814/perspectives-of-a-myosin-motor-activator-agent-with-increased-selectivity
#8
Peter Nanasi, Istvan Komaromi, Janos Almassy
Clinical treatment of heart failure is still not fully solved. A novel class of agents, the myosin motor activators, acts directly on cardiac myosin resulting in an increased force generation and prolongation of contraction. Omecamtiv mecarbil, the lead molecule of this group, is now in human 3 phase displaying promising clinical performance. However, omecamtiv mecarbil is not selective to myosin, since it readily binds to and activates cardiac ryanodine receptors (RyR-2), an effect that may cause complications is case of overdose...
May 24, 2018: Canadian Journal of Physiology and Pharmacology
https://www.readbyqxmd.com/read/29792714/docking-screens-for-dual-inhibitors-of-disparate-drug-targets-for-parkinson-s-disease
#9
Mariama Jaiteh, Alexey Zeifman, Marcus Saarinen, Per Svenningsson, José M Brea, Maria Isabel Loza, Jens Carlsson
Modulation of multiple biological targets with a single drug can lead to synergistic therapeutic effects and has been demonstrated to be essential for efficient treatment of CNS disorders. However, rational design of compounds that interact with several targets is very challenging. Here, we demonstrate that structure-based virtual screening can guide the discovery of multi-target ligands of unrelated proteins relevant for Parkinson's disease. A library with 5.4 million molecules was docked to crystal structures of the A2A adenosine receptor (A2AAR) and monoamine oxidase B (MAO-B)...
May 24, 2018: Journal of Medicinal Chemistry
https://www.readbyqxmd.com/read/29792703/structure-based-design-of-inhibitors-with-improved-selectivity-for-steroidogenic-cytochrome-p450-17a1-over-cytochrome-p450-21a2
#10
Charlie Fehl, Caleb D Vogt, Rahul Yadav, Kelin Li, Emily E Scott, Jeffrey Aubé
Inhibition of androgen biosynthesis is clinically effective for treating androgen-responsive prostate cancer. Abiraterone is a clinical first-in-class inhibitor of cytochrome P450 17A1 (CYP17A1) required for androgen biosynthesis. However, abiraterone also causes hypertension, hypokalemia, and edema, likely due in part to off-target inhibition of another steroidogenic cytochrome P450, CYP21A2. Abiraterone analogs were designed based on structural evidence that B-ring substituents may favorably interact with polar residues in binding CYP17A1 and sterically clash with residues in the CYP21A2 active site...
May 24, 2018: Journal of Medicinal Chemistry
https://www.readbyqxmd.com/read/29792678/combinatorially-screened-peptide-as-targeted-covalent-binder-alteration-of-bait-conjugated-peptide-to-reactive-modifier
#11
Shuta Uematsu, Yudai Tabuchi, Yuji Ito, Masumi Taki
A peptide-type covalent binder for a target protein was obtained by combinatorial screening of fluoroprobe-conjugated peptide libraries on bacteriophage T7. The solvatochromic fluoroprobe works as a bait during the affinity selection process of phage display. To obtain the targeted covalent binder, the bait in the selected consensus peptide was altered into a reactive warhead possessing a sulfonyl fluoride. The reaction efficiency and site / position specificity of the covalent conjugation between the binder and the target protein were evaluated by liquid chromatography-tandem mass spectrometry (LC-MS/MS), and rationalized by a protein-ligand docking simulation...
May 24, 2018: Bioconjugate Chemistry
https://www.readbyqxmd.com/read/29792335/synthesis-of-novel-thymol-derivatives-against-mrsa-and-esbl-producing-pathogenic-bacteria
#12
Shasank S Swain, Sudhir K Paidesetty, Rabindra N Padhy
Twelve substituted aryl-azo-thymol derivatives (4a to 4 l) were synthesized and characterized by several spectral techniques such as, FTIR, UV-vis, proton NMR, Mass spectrometry and elemental analysis. Antimicrobial activities were evaluated by agar-well diffusion method against isolated MRSA, ESBL-producing pathogenic bacteria and antifungal resistant fungi, in vitro. In addition, drug likeness properties of derivatives were assessed through bioinformatic tools such as, PASS prediction, molecular docking and Lipinski rules of five, along with determination of toxic nature and LD50 values...
May 24, 2018: Natural Product Research
https://www.readbyqxmd.com/read/29792307/putative-vaccine-candidates-and-drug-targets-identified-by-reverse-vaccinology-and-subtractive-genomics-approaches-to-control-haemophilus-ducreyi-the-causative-agent-of-chancroid
#13
Alissa de Sarom, Arun Kumar Jaiswal, Sandeep Tiwari, Letícia de Castro Oliveira, Debmalya Barh, Vasco Azevedo, Carlo Jose Oliveira, Siomar de Castro Soares
Chancroid is a sexually transmitted infection (STI) caused by the Gram-negative bacterium Haemophilus ducreyi The control of chancroid is difficult and the only current available treatment is antibiotic therapy; however, antibiotic resistance has been reported in endemic areas. Owing to recent outbreaks of STIs worldwide, it is important to keep searching for new treatment strategies and preventive measures. Here, we applied reverse vaccinology and subtractive genomic approaches for the in silico prediction of potential vaccine and drug targets against 28 strains of H...
May 2018: Journal of the Royal Society, Interface
https://www.readbyqxmd.com/read/29792155/design-synthesis-and-investigation-of-new-diphenyl-substituted-pyridazinone-derivatives-as-both-cholinesterase-and-a%C3%AE-aggregation-inhibitors
#14
Burcu Kilic, Merve Erdogan, Hayrettin O Gulcan, Fatma Aksakal, Nihan Oruklu, E Umit Bagriacik, Deniz S Dogruer
Backround: With respect to the increase in the average life expectancy, Alzheimer Disease (AD), the most common form of age-related dementia, has become a major threat to the population over the age of 65 during the past several decades. The majority of AD treatments are focused on cholinergic and amyloid hypotheses. OBJECTIVE: In this study, three series of diphenyl-2-(2-(4-substitutedpiperazin-1-yl)ethyl)pyridazin-3(2H)-one derivatives were designed, synthesized and investigated for their ability to inhibit both cholinesterase enzymes and amyloid-β aggregation...
May 23, 2018: Medicinal Chemistry
https://www.readbyqxmd.com/read/29792150/synthesis-and-biological-evaluation-of-novel-2-3-disubstituted-benzofuran-analogues-of-gaba-as-neurotropic-agents
#15
Arturo Coaviche-Yoval, Hector Luna, Ricardo Tovar-Miranda, Marvin Antonio Soriano-Ursua, Jose G Trujillo-Ferrara
BACKGROUND: Benzofurans are heterocyclic compounds with neurotropic activity. Some have been developed for the treatment of acute and degenerative neuronal injuries. OBJECTIVE: To evaluate the in silico binding of some promising benzofurans on the GABA receptors, and the in vivo neurotropic activity of benzofuran analogues (BZF 6-10) of gamma-aminobutyric acid (GABA) on a seizure model. METHODS: The ligands with the best physicochemical attributes were docked on two GABA receptors (the alpha-1 subunit of GABAA-R and GBR1 subunit of GABAB-R)...
May 23, 2018: Medicinal Chemistry
https://www.readbyqxmd.com/read/29792147/crystal-structure-of-mistletoe-lectin-i-ml-i-from-viscum-album-in-complex-with-4-n-furfurylcytosine-at-2-85-%C3%A3-resolution
#16
Malik Shoaib Ahmad, Saima Rasheed, Sven Falke, Binish Khaliq, Markus Perbandt, M Iqbal Choudhary, Wojciech T Markiewicz, Jan Barciszewski, Christian Betzel
BACKGROUND: Viscum album (the European mistletoe) is a semi-parasitic plant, which is of high medical interest. It is widely found in Europe, Asia and North America. It contains at least three distinct lectins (i.e. ML-I, II, and III), varying in molecular mass and specificity. Among them ML-I is in focus of medical research for various activities, including anti-cancer activities. To understand the molecular basis for such medical applications a few studies have already addressed the structural and functional analysis of ML-I in complex with ligands...
May 23, 2018: Medicinal Chemistry
https://www.readbyqxmd.com/read/29792141/molecular-docking-for-prediction-and-interpretation-of-adverse-drug-reactions
#17
Heng Luo, Achille Fokoue-Nkoutche, Nalini Singh, Lun Yang, Jianying Hu, Ping Zhang
Adverse drug reactions (ADRs) present a major burden for patients and the healthcare industry. Various computational methods have been developed to predict ADRs for drug molecules. However, many of these methods require experimental or surveillance data and cannot be used when only structural information is available. We collected 1,231 small molecule drugs and 600 human proteins and utilized molecular docking to generate binding features among them. We developed machine learning models that use these docking features to make predictions for 1,533 ADRs...
May 23, 2018: Combinatorial Chemistry & High Throughput Screening
https://www.readbyqxmd.com/read/29791132/ptml-model-of-chembl-data-for-dopamine-targets-docking-synthesis-and-assay-of-new-plg-peptidomimetics
#18
Joana Ferreira da Costa, David Silva, Olga Caamaño, José M Brea, Maria Isabel Loza, Cristian R Munteanu, Alejandro Pazos, Xerardo García-Mera, Humbert González-Díaz
Predicting Drug-Protein Interactions (DPIs) for target proteins involved in Dopamine pathways is very important goal in medicinal chemistry. We can tackle this problem using Molecular Docking or Machine Learning (ML) models for one specific protein. Unfortunately, these models fail to account for large and complex Big Data sets of preclinical assays reported in public databases. This includes multiple conditions of assay like different experimental parameters, biological assays, target proteins, cell lines, organism of the target, organism of assay, etc...
May 23, 2018: ACS Chemical Neuroscience
https://www.readbyqxmd.com/read/29791068/cdpbc-a-software-application-for-estimation-of-concentration-dependent-plasma-binding-capacity-of-small-molecule
#19
Om Prakash, Upendra Nath Dwivedi
Drug-plasma binding (DPB) is an important aspect during pharmacokinetics (PK) studies. DPB of small molecule cannot be evaluated through computational means. Here we present CDPBC; a standalone application for evaluation of small molecule for its capacity (concentration dependent) of binding with plasma proteins. This application is freely available at URL (https://github.com/undwive di/CDPBC.git). The application is enriched with evaluation of five major proteins of plasma. Input for application is a docked complex against the suggested PDBs of plasma proteins...
May 23, 2018: Molecular Informatics
https://www.readbyqxmd.com/read/29791026/cd99l2-deficiency-inhibits-leukocyte-entry-into-the-central-nervous-system-and-ameliorates-neuroinflammation
#20
Maryna Samus, Ruth Seelige, Kerstin Schäfer, Lydia Sorokin, Dietmar Vestweber
Leukocyte entry into the CNS is a crucial step in the development of multiple sclerosis and its animal model experimental autoimmune encephalomyelitis (EAE). Adhesion molecules mediating the docking of leukocytes to the endothelium of the blood-brain barrier (BBB) represent valuable targets for interference with the disease. However, little is known about the adhesion and signaling mechanisms in endothelial cells that mediate the diapedesis through the BBB. Here, we show that conditional Tie-2-Cre driven gene inactivation of CD99L2 inhibits leukocyte entry into the CNS during active MOG35-55 -induced EAE and alleviates severity of the disease...
May 23, 2018: Journal of Leukocyte Biology
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