Towards the Native Binding Modes of Antibiotics that Target Lipid II
Sign Up to like & getrecommendations! Published in 2019 at "Chembiochem"
DOI: 10.1002/cbic.201800796
Abstract: The alarming rise of antimicrobial resistance (AMR) imposes severe burdens on healthcare systems and the economy worldwide, urgently calling for the development of new antibiotics. Antimicrobial peptides could be ideal templates for next‐generation antibiotics, due… read more here.
Keywords: modes antibiotics; target lipid; binding modes; towards native ... See more keywords
Multi‐target Fragments Display Versatile Binding Modes
Sign Up to like & getrecommendations! Published in 2017 at "Molecular Informatics"
DOI: 10.1002/minf.201700042
Abstract: Promiscuity is an interesting concept in fragment‐based drug design as fragments with low specificity can be advantageous for finding many screening hits. We present a PDB‐wide analysis of multi‐target fragments and their binding mode conservation.… read more here.
Keywords: fragments display; target fragments; binding modes; display versatile ... See more keywords
Binding Modes of Xanthine‐Derived Selective Allosteric Site Inhibitors of MTHFD2
Sign Up to like & getrecommendations! Published in 2023 at "ChemistryOpen"
DOI: 10.1002/open.202300052
Abstract: Abstract Methylenetetrahydrofolate dehydrogenase (MTHFD2) is a mitochondrial enzyme involved in 1 C metabolism that is upregulated in various cancer cells, but absent in normal proliferating cells. Xanthine derivatives are the first selective inhibitors of MTHFD2 which… read more here.
Keywords: xanthine derivatives; allosteric site; modes xanthine; inhibitors mthfd2 ... See more keywords
Aminoalkoxyfluorenones and aminoalkoxybiphenyls: DNA binding modes.
Sign Up to like & getrecommendations! Published in 2019 at "Bioorganic chemistry"
DOI: 10.1016/j.bioorg.2019.01.024
Abstract: Many evidences suggest that DNA-drug interaction in the minor groove and the intercalation of drugs into DNA may play critical roles in antiviral, antimicrobial, and antitumor activities. As a continuous effort to develop novel antiviral… read more here.
Keywords: dna; binding modes; chemistry; aminoalkoxybiphenyls dna ... See more keywords
How Does Mg2+ Modulate the RNA Folding Mechanism: A Case Study of the G:C W:W Trans Basepair.
Sign Up to like & getrecommendations! Published in 2017 at "Biophysical journal"
DOI: 10.1016/j.bpj.2017.04.029
Abstract: Reverse Watson-Crick G:C basepairs (G:C W:W Trans) occur frequently in different functional RNAs. This is one of the few basepairs whose gas-phase-optimized isolated geometry is inconsistent with the corresponding experimental geometry. Several earlier studies indicate… read more here.
Keywords: binding modes; rna; binding via; geometry ... See more keywords
Versatile binding modes of acyclic N2X2 (X = O, S and P) ligands towards [GeCl]+ and AuCl units
Sign Up to like & getrecommendations! Published in 2020 at "Inorganica Chimica Acta"
DOI: 10.1016/j.ica.2019.119380
Abstract: Abstract The compliance of three acyclic flexible ligands of the type N2X2 with CH2 CH2 linker in the backbone: diiminodi(furan) L1, diiminodi(thiophene) L2 and diiminodiphosphine L3 have been employed for the coordination of chlorogermyliumylidene and… read more here.
Keywords: binding modes; versatile binding; aucl units; modes acyclic ... See more keywords
CW EPR parameters reveal cytochrome P450 ligand binding modes.
Sign Up to like & getrecommendations! Published in 2018 at "Journal of inorganic biochemistry"
DOI: 10.1016/j.jinorgbio.2018.02.021
Abstract: Cytochrome P450 (CYP) monoxygenses utilize heme cofactors to catalyze oxidation reactions. They play a critical role in metabolism of many classes of drugs, are an attractive target for drug development, and mediate several prominent drug… read more here.
Keywords: water; binding modes; cytochrome p450; bridged complexes ... See more keywords
Binding modes of Fe(III) with graphene oxide in aqueous solutions. Competition with Sr2+, Cs+, Na+ ions and Fe(III) chelators
Sign Up to like & getrecommendations! Published in 2020 at "Journal of Molecular Liquids"
DOI: 10.1016/j.molliq.2020.112461
Abstract: Abstract The work is devoted to the analysis of the state of the Fe(III) ions in aqueous solutions of graphene oxide (GO) using NMR-relaxation method. The presence of graphene oxide in solution suppresses the hydrolysis… read more here.
Keywords: graphene oxide; iii graphene; modes iii; binding modes ... See more keywords
Replication Protein A Utilizes Differential Engagement of Its DNA-Binding Domains to Bind Biologically Relevant ssDNAs in Diverse Binding Modes.
Sign Up to like & getrecommendations! Published in 2022 at "Biochemistry"
DOI: 10.1021/acs.biochem.2c00504
Abstract: Replication protein A (RPA) is a ubiquitous ssDNA-binding protein that functions in many DNA processing pathways to maintain genome integrity. Recent studies suggest that RPA forms a highly dynamic complex with ssDNA that can engage… read more here.
Keywords: dna; biologically relevant; rpa; binding modes ... See more keywords
Do Fragments and Crystallization Additives Bind Similarly to Drug-like Ligands?
Sign Up to like & getrecommendations! Published in 2017 at "Journal of chemical information and modeling"
DOI: 10.1021/acs.jcim.6b00769
Abstract: The success of fragment-based drug design (FBDD) hinges upon the optimization of low-molecular-weight compounds (MW < 300 Da) with weak binding affinities to lead compounds with high affinity and selectivity. Usually, structural information from fragment-protein… read more here.
Keywords: information; crystallization additives; binding modes; drug ... See more keywords
Fragment pose prediction using non-equilibrium candidate Monte Carlo and molecular dynamics simulations.
Sign Up to like & getrecommendations! Published in 2020 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.9b01096
Abstract: Part of early stage drug discovery involves determining how molecules may bind to the target protein. Through understanding where and how molecules bind, chemists can begin to build ideas on how to design improvements to… read more here.
Keywords: candidate monte; molecular dynamics; binding modes; equilibrium candidate ... See more keywords