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Blind Docking

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https://www.readbyqxmd.com/read/30324304/comparison-of-the-umbrella-sampling-and-the-double-decoupling-method-in-binding-free-energy-predictions-for-sampl6-octa-acid-host-guest-challenges
#1
Naohiro Nishikawa, Kyungreem Han, Xiongwu Wu, Florentina Tofoleanu, Bernard R Brooks
We calculate the absolute binding free energies of tetra-methylated octa-acids host-guest systems as a part of the SAMPL6 blind challenge (receipt ID vq30p). We employed two different free energy simulation methods, i.e., the umbrella sampling (US) and double decoupling method (DDM). The US method was used with the weighted histogram analysis method (WHAM) (US-WHAM scheme). In the DDM scheme, Hamiltonian replica-exchange method (HREM) was combined with the Bennett acceptance ratio (BAR) (HREM-BAR scheme). We obtained initial binding poses via molecular docking using GalaxyDock-HG program, which is developed for the SAMPL challenge...
October 15, 2018: Journal of Computer-aided Molecular Design
https://www.readbyqxmd.com/read/30316191/unraveling-the-mechanism-of-l-gulonate-3-dehydrogenase-inhibition-by-ascorbic-acid-insights-from-molecular-modeling
#2
Nikhil Agrawal, Md Summon Hossain, Adam A Skelton, Kambadur Muralidhar, Sandeep Kaushik
l-Gulonate dehydrogenase (GuDH) is a crucial enzyme in the non-phosphorylated sugar metabolism or glucuronate-xylulose (GX) pathway. Some naturally occurring compounds inhibit GuDH. Ascorbic acid is one of such inhibitors for GuDH. However, the exact mechanism by which ascorbic acid inhibits GuDH is still unknown. In this study, we try to investigate GuDH inhibition using computational approaches by generating a model for buffalo GuDH. We used this model to perform blind dockings of ascorbic acid to GuDH. Some docked conformations of ascorbic acid bind near Asp39 and have steric clashes with crystal structure conformation of NADH...
September 27, 2018: Computational Biology and Chemistry
https://www.readbyqxmd.com/read/30302805/identification-of-potential-drugs-targeting-l-l-diaminopimelate-aminotransferase-of-chlamydia-trachomatis-an-integrative-pharmacoinformatics-approach
#3
Anupriya Sadhasivam, Umashankar Vetrivel
Chlamydia trachomatis (C.t) is a gram-negative obligate intracellular bacteria, which is a major causative of infectious blindness and sexually transmitted diseases. A surge in multidrug resistance among chlamydial species has posed a challenge to adopt alternative drug targeting strategies. Recently, in C.t, L,L-diaminopimelate aminotransferase (CtDAP-AT) is proven to be a potential drug target due its essential role in cell survival and host nonspecificity. Hence, in this study, a multilevel precision-based virtual screening of CtDAP-AT was performed to identify potential inhibitors, wherein, an integrative stringent scoring and filtration were performed by coupling, glide docking score, binding free energy, ADMET (absorption, distribution, metabolism, and excretion, toxicity) prediction, density functional theory (quantum mechanics), and molecular dynamics simulation (molecular mechanics)...
October 10, 2018: Journal of Cellular Biochemistry
https://www.readbyqxmd.com/read/30296741/a-biological-fluorescence-and-computational-examination-of-synthetic-coumarin-derivatives-with-antithrombotic-potential
#4
Kinga Kasperkiewicz, Michal B Ponczek, Elzbieta Budzisz
BACKGROUND: Scientists still look for new drugs, which have anticoagulant properties. This is so important because existing anticoagulant drugs give many side effects, for example major bleeding. In this study we examined nine coumarin derivatives - candidates to be future antithrombotic drugs, which were synthetized and crystallized in our previous paper. METHODS: Here we show the fluorescence and fluorescence quenching of coumarin derivatives with di- or trimethoxybenzylamine moieties in C-3 position...
June 15, 2018: Pharmacological Reports: PR
https://www.readbyqxmd.com/read/30274705/dynbench3d-a-web-resource-to-dynamically-generate-benchmark-sets-of-large-heteromeric-protein-complexes
#5
Martino Bertoni, Patrick Aloy
Multi-protein machines are responsible for most cellular tasks, and many efforts have been invested in the systematic identification and characterization of thousands of these macromolecular assemblies. However, unfortunately, the (quasi) atomic details necessary to understand their function are available only for a tiny fraction of the known complexes. The computational biology community is developing strategies to integrate structural data of different nature, from electron microscopy to X-ray crystallography, to model large molecular machines, as it has been done for individual proteins and interactions with remarkable success...
October 19, 2018: Journal of Molecular Biology
https://www.readbyqxmd.com/read/30218199/calculate-protein-ligand-binding-affinities-with-the-extended-linear-interaction-energy-method-application-on-the-cathepsin-s-set-in-the-d3r-grand-challenge-3
#6
Xibing He, Viet H Man, Beihong Ji, Xiang-Qun Xie, Junmei Wang
We participated in the Cathepsin S (CatS) sub-challenge of the Drug Design Data Resource (D3R) Grand Challenge 3 (GC3) in 2017 to blindly predict the binding poses of 24 CatS-bound ligands, the binding affinity ranking of 136 ligands, and the binding free energies of a subset of 33 ligands in Stage 1A and Stage 2. Our submitted predictions ranked relatively well compared to the submissions from other participants. Here we present our methodologies used in the challenge. For the binding pose prediction, we employed the Glide module in the Schrodinger Suite 2017 and AutoDock Vina...
September 14, 2018: Journal of Computer-aided Molecular Design
https://www.readbyqxmd.com/read/30160524/application-of-fragment-based-virtual-screening-towards-inhibition-of-bacterial-n-acetyglucosaminidase
#7
T Tibaut, T Tomašič, V Hodnik, M Anderluh, S Pintar, M Novič, D Turk
A structure-based approach is applied for the development of inhibitors of bacterial N-acetyglucosaminidase (autolysin). Autolysins are enzymes involved in the degradation of peptidoglycan and therefore participate in bacterial cell growth and different lysis phenomena. Several studies indicate that by the inhibition of autolysins, and consequently of bacterial cell division, antibacterial activity can be obtained, thus paving the road to a novel group of therapeutics against human pathogens. As crystal structures of the autolysin E (AtlE)-ligand complexes were obtained in our laboratories, fragment-based virtual screening was the method of choice for the initial studies...
August 30, 2018: SAR and QSAR in Environmental Research
https://www.readbyqxmd.com/read/30094533/hybrid-receptor-structure-ligand-based-docking-and-activity-prediction-in-icm-development-and-evaluation-in-d3r-grand-challenge-3
#8
Polo C-H Lam, Ruben Abagyan, Maxim Totrov
In context of D3R Grand Challenge 3 we have investigated several ligand activity prediction protocols that combined elements of a physics-based energy function (ICM VLS score) and the knowledge-based Atomic Property Field 3D QSAR approach. Activity prediction models utilized poses produced by ICM-Dock with ligand bias and 4D receptor conformational ensembles (LigBEnD). Hybrid APF/P (APF/Physics) models were superior to pure physics- or knowledge-based models in our preliminary tests using rigorous three-fold clustered cross-validation and later proved successful in the blind prediction for D3R GC3 sets, consistently performing well across four different targets...
August 9, 2018: Journal of Computer-aided Molecular Design
https://www.readbyqxmd.com/read/30015017/synthesis-characterization-anti-diabetic-potential-and-dft-studies-of-7-hydroxy-4-methyl-2-oxo-2h-chromene-8-carbaldehyde-oxime
#9
Seyed Mohammad Bagher Hosseini Ghazvini, Parvin Safari, Akbar Mobinikhaledi, Hassan Moghanian, Hassan Rasouli
A new compound named 7-hydroxy-4-methyl-2-oxo-2H-chromene-8-carbaldehyde oxime (7-Oxime) was synthesized and characterized by FT-IR, FT-Raman, 1 H NMR and 13 C NMR techniques. The conformer possibilities were studied to find the most stable conformer and its molecular geometry. Then, the dimer form of the most stable monomer was built and optimized. Density functional theory (DFT) B3LYP method with 6-311++G(d,p) basis set was applied to analyze the molecular electrostatic potential (MEP), HOMO and LUMO orbitals, the vibrational wavenumbers, the infrared intensities, the Raman scattering activities and several thermodynamic properties (at different temperatures)...
December 5, 2018: Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy
https://www.readbyqxmd.com/read/29977668/atomic-level-characterization-and-cilostazol-affinity-of-poly-lactic-acid-nanoparticles-conjugated-with-differentially-charged-hydrophilic-molecules
#10
María Francisca Matus, Martín Ludueña, Cristian Vilos, Iván Palomo, Marcelo M Mariscal
Nanotherapeutics is a promising field for numerous diseases and represents the forefront of modern medicine. In the present work, full atomistic computer simulations were applied to study poly(lactic acid) (PLA) nanoparticles conjugated with polyethylene glycol (PEG). The formation of this complex system was simulated using the reactive polarizable force field (ReaxFF). A full picture of the morphology, charge and functional group distribution is given. We found that all terminal groups (carboxylic acid, methoxy and amino) are randomly distributed at the surface of the nanoparticles...
2018: Beilstein Journal of Nanotechnology
https://www.readbyqxmd.com/read/29917006/docking-of-the-femoral-head-following-closed-reduction-for-ddh-does-it-really-occur
#11
Nakul S Talathi, Nancy A Chauvin, Wudbhav N Sankar
BACKGROUND: It has been suggested that the femoral head can "dock" deeper into the acetabulum after initial closed reduction (CR) for developmental dysplasia of the hip (DDH). The purpose of this study was to quantify the interval change in femoral head position between immediate postoperative magnetic resonance imaging (MRI) and follow-up imaging at ~3 weeks. METHODS: A retrospective review of 29 patients (30 hips) who underwent CR and spica casting for DDH was conducted...
September 2018: Journal of Pediatric Orthopedics
https://www.readbyqxmd.com/read/29846643/coach-d-improved-protein-ligand-binding-sites-prediction-with-refined-ligand-binding-poses-through-molecular-docking
#12
Qi Wu, Zhenling Peng, Yang Zhang, Jianyi Yang
The identification of protein-ligand binding sites is critical to protein function annotation and drug discovery. The consensus algorithm COACH developed by us represents one of the most efficient approaches to protein-ligand binding sites prediction. One of the most commonly seen issues with the COACH prediction are the low quality of the predicted ligand-binding poses, which usually have severe steric clashes to the protein structure. Here, we present COACH-D, an enhanced version of COACH by utilizing molecular docking to refine the ligand-binding poses...
July 2, 2018: Nucleic Acids Research
https://www.readbyqxmd.com/read/29746661/hpepdock-a-web-server-for-blind-peptide-protein-docking-based-on-a-hierarchical-algorithm
#13
Pei Zhou, Bowen Jin, Hao Li, Sheng-You Huang
Protein-peptide interactions are crucial in many cellular functions. Therefore, determining the structure of protein-peptide complexes is important for understanding the molecular mechanism of related biological processes and developing peptide drugs. HPEPDOCK is a novel web server for blind protein-peptide docking through a hierarchical algorithm. Instead of running lengthy simulations to refine peptide conformations, HPEPDOCK considers the peptide flexibility through an ensemble of peptide conformations generated by our MODPEP program...
July 2, 2018: Nucleic Acids Research
https://www.readbyqxmd.com/read/29718115/efficient-flexible-backbone-protein-protein-docking-for-challenging-targets
#14
Nicholas A Marze, Shourya S Roy Burman, William Sheffler, Jeffrey J Gray
Motivation: Binding-induced conformational changes challenge current computational docking algorithms by exponentially increasing the conformational space to be explored. To restrict this search to relevant space, some computational docking algorithms exploit the inherent flexibility of the protein monomers to simulate conformational selection from pre-generated ensembles. As the ensemble size expands with increased flexibility, these methods struggle with efficiency and high false positive rates...
October 15, 2018: Bioinformatics
https://www.readbyqxmd.com/read/29482137/multiple-grid-arrangement-improves-ligand-docking-with-unknown-binding-sites-application-to-the-inverse-docking-problem
#15
Tomohiro Ban, Masahito Ohue, Yutaka Akiyama
The identification of comprehensive drug-target interactions is important in drug discovery. Although numerous computational methods have been developed over the years, a gold standard technique has not been established. Computational ligand docking and structure-based drug design allow researchers to predict the binding affinity between a compound and a target protein, and thus, they are often used to virtually screen compound libraries. In addition, docking techniques have also been applied to the virtual screening of target proteins (inverse docking) to predict target proteins of a drug candidate...
April 2018: Computational Biology and Chemistry
https://www.readbyqxmd.com/read/29414924/vspipe-an-integrated-resource-for-virtual-screening-and-hit-selection-applications-to-protein-tyrosine-phospahatase-inhibition
#16
Sandra Álvarez-Carretero, Niki Pavlopoulou, James Adams, Jane Gilsenan, Lydia Tabernero
The use of computational tools for virtual screening provides a cost-efficient approach to select starting points for drug development. We have developed VSpipe, a user-friendly semi-automated pipeline for structure-based virtual screening. VSpipe uses the existing tools AutoDock and OpenBabel together with software developed in-house, to create an end-to-end virtual screening workflow ranging from the preparation of receptor and ligands to the visualisation of results. VSpipe is efficient and flexible, allowing the users to make choices at different steps, and it is amenable to use in both local and cluster mode...
February 7, 2018: Molecules: a Journal of Synthetic Chemistry and Natural Product Chemistry
https://www.readbyqxmd.com/read/29407954/unravelling-the-binding-mechanism-of-benproperine-with-human-serum-albumin-a-docking-fluorometric-and-thermodynamic-approach
#17
Di Wu, Dayu Liu, Yin Zhang, Zhen Zhang, Hui Li
The interaction between benproperine (BEN) and human serum albumin (HSA) has been simulatively and experimentally investigated based on docking, fluorometric, thermodynamic, and spectroscopic approach. The blind Autodock docking study first recognized the hydrophobic cavity of HSA at Domain IB as the probable binding site for BEN. BEN bound to HSA via a static quenching mechanism, resulting in the formation of BEN-HSA complex confirmed by fluorescence quenching and time-resolved fluorescence. Fluorescence titration and isothermal titration calorimetry (ITC) revealed that the binding mode between BEN and HSA owning moderate affinity (binding constant at 104 magnitude) was mainly driven by electrostatic attraction and hydrophobic interaction...
February 25, 2018: European Journal of Medicinal Chemistry
https://www.readbyqxmd.com/read/29402077/trifunctional-high-throughput-screen-identifies-promising-scaffold-to-inhibit-grp94-and-treat-myocilin-associated-glaucoma
#18
Dustin J E Huard, Vincent M Crowley, Yuhong Du, Ricardo A Cordova, Zheying Sun, Moya O Tomlin, Chad A Dickey, John Koren, Laura Blair, Haian Fu, Brian S J Blagg, Raquel L Lieberman
Gain-of-function mutations within the olfactomedin (OLF) domain of myocilin result in its toxic intracellular accumulation and hasten the onset of open-angle glaucoma. The absence of myocilin does not cause disease; therefore, strategies aimed at eliminating myocilin could lead to a successful glaucoma treatment. The endoplasmic reticulum Hsp90 paralog Grp94 accelerates OLF aggregation. Knockdown or pharmacological inhibition of Grp94 in cells facilitates clearance of mutant myocilin via a non-proteasomal pathway...
April 20, 2018: ACS Chemical Biology
https://www.readbyqxmd.com/read/29377693/antibodies-as-carrier-molecules-encapsulating-anti-inflammatory-drugs-inside-herceptine
#19
José Pedro Cerón-Carrasco, Horacio Pérez-Sánchez, José Zúñiga, Alberto Requena
The human epidermal growth factor receptor 2 (HER2) is overexpressed in about a third of breast cancer patients, with a strong involvement of the cyclooxygenase-2 (COX-2) enzyme in the tumor progress. HER2 and COX-2 are consequently potential targets for inhibiting carcionogenesis. Herceptin (trastuzumab) is an antibody that partially blocks HER2-positive cancers at their initial stage. Unfortunately, the overall response rate to the single treatment with this antibody is still modest, and therefore, it needs to be improved by combining several chemotherapeutic agents...
February 22, 2018: Journal of Physical Chemistry. B
https://www.readbyqxmd.com/read/29282592/systematic-exploration-of-multiple-drug-binding-sites
#20
Mónika Bálint, Norbert Jeszenői, István Horváth, David van der Spoel, Csaba Hetényi
BACKGROUND: Targets with multiple (prerequisite or allosteric) binding sites have an increasing importance in drug design. Experimental determination of atomic resolution structures of ligands weakly bound to multiple binding sites is often challenging. Blind docking has been widely used for fast mapping of the entire target surface for multiple binding sites. Reliability of blind docking is limited by approximations of hydration models, simplified handling of molecular flexibility, and imperfect search algorithms...
December 28, 2017: Journal of Cheminformatics
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