Corrigendum: Discovery of a Potent BTK Inhibitor with a Novel Binding Mode by Using Parallel Selections with a DNAEncoded Chemical Library
Sign Up to like & getrecommendations! Published in 2017 at "ChemBioChem"
DOI: 10.1002/cbic.201700610
Abstract: The authors would like to acknowledge Andreas Kuglstatter and Christine Lukacs (Roche Pharma Research and Early Development), who provided an initial analysis of the binding mode of compound 3 in relation to Roche compound RN486… read more here.
Keywords: mode; discovery potent; corrigendum discovery; potent btk ... See more keywords
Insights into an alternative benzofuran binding mode and novel scaffolds of polyketide synthase 13 inhibitors
Sign Up to like & getrecommendations! Published in 2019 at "Journal of Molecular Modeling"
DOI: 10.1007/s00894-019-4010-y
Abstract: AbstractSmall molecules targeting biosynthesis of mycolic acids in the tuberculosis causing bacterium carry high potential for anti-tuberculosis drug discovery. Hitherto, benzofuran containing molecules were identified to target the thioesterase domain of polyketide synthase 13 (Pks13),… read more here.
Keywords: methodology; screening; polyketide synthase; binding mode ... See more keywords
Binding mode prediction and MD/MMPBSA-based free energy ranking for agonists of REV-ERBα/NCoR
Sign Up to like & getrecommendations! Published in 2017 at "Journal of Computer-Aided Molecular Design"
DOI: 10.1007/s10822-017-0040-7
Abstract: The knowledge of the free energy of binding of small molecules to a macromolecular target is crucial in drug design as is the ability to predict the functional consequences of binding. We highlight how a… read more here.
Keywords: mode prediction; ncor; rev erb; binding mode ... See more keywords
Binding mode of metal ions to the bacterial iron import protein EfeO.
Sign Up to like & getrecommendations! Published in 2017 at "Biochemical and biophysical research communications"
DOI: 10.1016/j.bbrc.2017.09.057
Abstract: The tripartite EfeUOB system functions as a low pH iron importer in Gram-negative bacteria. In the alginate-assimilating bacterium Sphingomonas sp. strain A1, an additional EfeO-like protein (Algp7) is encoded downstream of the efeUOB operon. Here… read more here.
Keywords: binding mode; metal ions; metal; metal ion ... See more keywords
Complexed crystal structure of SSB reveals a novel single-stranded DNA binding mode (SSB)3:1: Phe60 is not crucial for defining binding paths.
Sign Up to like & getrecommendations! Published in 2019 at "Biochemical and biophysical research communications"
DOI: 10.1016/j.bbrc.2019.10.036
Abstract: Single-stranded DNA-binding protein (SSB) is essential to cells as it participates in DNA metabolic processes, such as DNA replication, repair, and recombination. Escherichia coli SSB (EcSSB) tetramer cooperatively binds and wraps ssDNA in two major… read more here.
Keywords: mode; ssb; ssdna; dna binding ... See more keywords
Weak binding mode of CH4 on rutile crystallites from density functional theory calculations
Sign Up to like & getrecommendations! Published in 2017 at "Computational and Theoretical Chemistry"
DOI: 10.1016/j.comptc.2017.09.019
Abstract: Abstract In the recent years, the surfaces of oxides and fluorides have received considerable attention due to their suitability for emerging technologies such as fuel cells. Among these substances, well-known rutile TiO2, and rutile-like SnO2,… read more here.
Keywords: weak binding; ch4 rutile; ch4; rutile ... See more keywords
Food protein-derived iron-chelating peptides: The binding mode and promotive effects of iron bioavailability.
Sign Up to like & getrecommendations! Published in 2020 at "Food research international"
DOI: 10.1016/j.foodres.2020.108976
Abstract: Iron is known as an essential nutrient in the human body. Insufficient iron uptake is easy to result in iron deficiency anemia, which is a public health problem in both developing and developed countries. Iron,… read more here.
Keywords: iron chelating; bioavailability; chelating peptides; binding mode ... See more keywords
Zinc and copper complexes of stilbene iminopyridine ligands with η2-Olefin binding mode
Sign Up to like & getrecommendations! Published in 2018 at "Journal of Organometallic Chemistry"
DOI: 10.1016/j.jorganchem.2018.01.002
Abstract: Abstract Two stilbene based iminopyridine ligands (L1-L2) synthesized by a condensation reaction between N,N-Dimethyl-4,4′-azodianiline and 2-pyridinecarboxaldehyde or 2,6-pyridinedicarboxaldehyde, with 73% and 65% yield, are described. The two ligands have been characterized by elemental analysis and… read more here.
Keywords: zinc; copper; olefin binding; binding mode ... See more keywords
Self-Assembly of a Pd8 Macrocycle and Pd12 Homochiral Tetrahedral Cages Using Poly(tetrazolate) Linkers.
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DOI: 10.1021/acs.inorgchem.0c02452
Abstract: A two-dimensional molecular square (MC) was obtained by the self-assembly of a bis(tetrazole) linker, 4,4'-bis(1H-tetrazol-5-yl)-1,1'-biphenyl (H2L1), with a square-planar metal acceptor M [M = (tmeda)Pd(NO3)2, where tmeda = N,N,N',N'-tetramethylethane-1,2-diamine] in dimethyl sulfoxide (DMSO) followed by… read more here.
Keywords: tetrazole rings; molecular square; self assembly; macrocycle ... See more keywords
Comparative Evaluation of Covalent Docking Tools
Sign Up to like & getrecommendations! Published in 2018 at "Journal of chemical information and modeling"
DOI: 10.1021/acs.jcim.8b00228
Abstract: Increased interest in covalent drug discovery led to the development of computer programs predicting binding mode and affinity of covalent inhibitors. Here we compare the performance of six covalent docking tools, AutoDock4, CovDock, FITTED, GOLD,… read more here.
Keywords: covalent docking; covalent; performance; binding mode ... See more keywords
Development of Selective Phosphatidylinositol 5-Phosphate 4-Kinase γ Inhibitors with a Non-ATP-competitive, Allosteric Binding Mode
Sign Up to like & getrecommendations! Published in 2022 at "Journal of Medicinal Chemistry"
DOI: 10.1021/acs.jmedchem.1c01819
Abstract: Phosphatidylinositol 5-phosphate 4-kinases (PI5P4Ks) are emerging as attractive therapeutic targets in diseases, such as cancer, immunological disorders, and neurodegeneration, owing to their central role in regulating cell signaling pathways that are either dysfunctional or can… read more here.
Keywords: allosteric binding; phosphatidylinositol phosphate; binding mode;