Plicatin B conformational landscape and affinity to copper (I and II) metal cations. A DFT study.

No abstract is available for this paper.

• Publication year

  2009

• Venue

  Physical Chemistry, Chemical Physics - PCCP

• Publication date

  2009-02-07

• Fields of study

  Medicine, Chemistry

• Identifiers
  DOI 10.1039/b813464bPMID 19290324
• External record

  Open on Semantic Scholar

• Source metadata

  Semantic Scholar, PubMed

• No claims are published for this paper.

• No concepts are published for this paper.

• Conformational landscape of (R,R)-pterocarpans with biological activity in vacuo and in aqueous solution (PCM and/or water clusters).

  2006cited by this paper
• Quantum mechanical continuum solvation models.

  2005cited by this paper
• Structure and dynamics of the hydrogen-bond network around (R,R)-pterocarpans with biological activity in aqueous solution.

  2005cited by this paper
• B3LYP/6-31G* conformational landscape in vacuo of some pterocarpan stereoisomers with biological activity

  2004cited by this paper
• Ground and low-lying states of Cu2+-H2O. A difficult case for density functional methods

  2004cited by this paper
• Interaction of Cu(+) and Cu(2+) ions with alpha-alanine. A density functional study.

  2002cited by this paper
• Interaction of Cu+ and Cu2+ ions with α-alanine. A density functional study

  2002cited by this paper
• Reactivity of Co+(3F,5F), Ni+(2D,4F), and Cu+(1S,3D): Reaction of Co+, Ni+, and Cu+ with Water

  2000cited by this paper
• Atherosclerosis : Vascular biology

  2000cited by this paper
• Cu+ binding energies. Dramatic failure of the G2 method vs. good performance of the B3LYP approach

  2000cited by this paper
• Flavonoids—Chemistry, metabolism, cardioprotective effects, and dietary sources

  1996cited by this paper
• Molecular Interactions in Solution: An Overview of Methods Based on Continuous Distributions of the Solvent

  1994cited by this paper
• Tocopherol-mediated peroxidation. The prooxidant effect of vitamin E on the radical-initiated oxidation of human low-density lipoprotein

  1993cited by this paper
• Content of antioxidants, preformed lipid hydroperoxides, and cholesterol as predictors of the susceptibility of human LDL to metal ion-dependent and -independent oxidation.

  1993cited by this paper
• A New Mixing of Hartree-Fock and Local Density-Functional Theories

  1993cited by this paper
• Density-functional thermochemistry. III. The role of exact exchange

  1993cited by this paper
• The role of lipid peroxidation and antioxidants in oxidative modification of LDL.

  1992cited by this paper
• Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density.

  1988cited by this paper
• Analysis of the geometry of the hydroxymethyl radical by the “different hybrids for different spins” natural bond orbital procedure

  1988cited by this paper
• Natural population analysis

  1985cited by this paper
• Ab initio effective core potentials for molecular calculations

  1984cited by this paper
• Natural bond orbital analysis of near‐Hartree–Fock water dimer

  1983cited by this paper
• Approximate evaluations of the electrostatic free energy and internal energy changes in solution processes

  1982cited by this paper
• Electrostatic interaction of a solute with a continuum. A direct utilizaion of AB initio molecular potentials for the prevision of solvent effects

  1981cited by this paper
• Natural hybrid orbitals

  1980cited by this paper
• Self‐consistent molecular orbital methods. XV. Extended Gaussian‐type basis sets for lithium, beryllium, and boron

  1975cited by this paper
• The influence of polarization functions on molecular orbital hydrogenation energies

  1973cited by this paper
• Self—Consistent Molecular Orbital Methods. XII. Further Extensions of Gaussian—Type Basis Sets for Use in Molecular Orbital Studies of Organic Molecules

  1972cited by this paper
• Self‐Consistent Molecular‐Orbital Methods. IX. An Extended Gaussian‐Type Basis for Molecular‐Orbital Studies of Organic Molecules

  1971cited by this paper

• Computational chemistry: Studying the properties and behaviours of molecules

  2022cites this paper
• DFT Studies of Camptothecins Cytotoxicity II. Protonated Lactone Forms of Camptothecin

  2022cites this paper
• DFT studies of the toxicity of 4-substituted 1,2-benzoquinones

  2021cites this paper
• Roles of the Phenol OHs for the Reducing Ability of Antioxidant Acylphloroglucinols. A DFT Study

  2021cites this paper
• DFT studies of camptothecins cytotoxicity I. Active and inactive forms of camptothecin

  2021cites this paper
• Complexes in which Two Hyperjovinol-A Molecules Bind to a Cu2+ Ion. A DFT Study

  2021cites this paper
• DFT Studies of the Toxicity of Alkylphenols to Tetrahymena Pyriformis

  2021cites this paper
• DFT Studies of Substituted Phenols Cytotoxicity I. Para ‐substituted Phenols

  2021cites this paper
• Proportional coexistence of okanin chalcone glycoside and okanin flavanone glycoside in Bidens pilosa leaves and theoretical investigation on the antioxidant properties of their aglycones

  2020cites this paper
• Complexes of Furonewguinone B with a Cu2+ Ion. A DFT Study

  2020cites this paper
• Comparative DFT study of the effectiveness of p-phenylenediamine antioxidants through their coordination ability towards the late 1st row transition metals

  2020cites this paper
• Complexes of Hyperguinones A and B with a Cu2+ Ion

  2019cites this paper
• Complexes of 1-[3-geranyl-2,4,6-trihydroxyphenyl]-2-methylpropan-1-one with a Cu2+ ion: a DFT study

  2019cites this paper
• On shape dependence of the toxicity of rutile nanoparticles

  2019cites this paper
• Computational study of acylphloroglucinols: an investigation with many branches

  2019cites this paper
• Effects of complexation with a metal ion on the intramolecular hydrogen bonds in acylphloroglucinols

  2019cites this paper
• Quantum-chemical studies of rutile nanoparticles toxicity I. Defect-free rod-like model clusters

  2019cites this paper
• Ab Initio and DFT Computational Study of Myristinin A and a Structurally Related Molecule

  2018cites this paper
• Quantum-chemical study of the active sites of camptothecin through their Cu(II) coordination ability

  2018cites this paper
• Complexes of arzanol with a Cu2+ ion: a DFT study

  2017cites this paper
• DFT studies of the effectiveness of p-substituted diphenyl amine antioxidants in styrene-butadiene rubber through their Cu(II) coordination ability

  2017cites this paper
• A theoretical study on the antioxidant properties of methoxy-substituted chalcone derivatives: A case study of kanakugiol and pedicellin through their Fe (II and III) coordination ability

  2016cites this paper
• Investigating the properties of muchimangin B through comparisons with related and model structures

  2016cites this paper
• DFT studies of the effectiveness of p-phenylenediamine antioxidants through their Cu(II) coordination ability

  2016cites this paper
• Computational study of naphthylisoquinoline alkaloids with antimalarial activity from Dioncophyllaceae and Ancistrodaceae in vacuo

  2016cites this paper
• Antioxidant and antimalarial properties of butein and homobutein based on their ability to chelate iron (II and III) cations: a DFT study in vacuo and in solution

  2015cites this paper
• Ab-Initio and DFT Study of the Muchimangin-B Molecule

  2015cites this paper
• A theoretical study of the antioxidant properties of phenolic acid amides investigated through the radical-scavenging and metal chelation mechanisms

  2015cites this paper
• Conformational, electronic and antioxidant properties of lucidone, linderone and methyllinderone: DFT, QTAIM and NBO studies

  2015cites this paper
• Antioxidant Properties of Kanakugiol Revealed Through the Hydrogen Atom Transfer, Electron Transfer and M2+ (M2+ = Cu(II) or Co(II) Ion) Coordination Ability Mechanisms. A DFT Study In Vacuo and in Solution

  2015cites this paper
• The mechanisms of α-H and proton transfers of glycine induced by Mg2+

  2015cites this paper
• Mono- and binuclear copper(I) complexes of thionucleotide analogues and their catalytic activity on the synthesis of dihydrofurans.

  2014cites this paper
• Computational study of antimalarial pyrazole alkaloids from Newbouldia laevis

  2014cites this paper
• Evaluation of the antiradical activity of hyperjovinol-A utilizing donor-acceptor maps

  2014cites this paper
• Computational Study of Arzanol – an Antioxidant Compound of Natural Origin

  2013cites this paper
• Structures, stabilization energies, and binding energies of quinoxaline···(H2O)(n), quinoxaline dimer, and quinoxaline···Cu complexes: a theoretical study.

  2013cites this paper
• Investigation of the antioxidant properties of hyperjovinol A through its Cu(II) coordination ability

  2013cites this paper
• Antioxidant activity of rooperol investigated through Cu (I and II) chelation ability and the hydrogen transfer mechanism: a DFT study.

  2012cites this paper
• Computational Study of Arzanol and Comparison with the General Trends of Acylphloroglucinols

  2012cites this paper
• Negative ion photoelectron spectroscopy of the copper-aspartic acid anion and its hydrated complexes.

  2010cites this paper
• Antioxidant properties of pterocarpans through their copper(II) coordination ability. A DFT study in vacuo and in aqueous solution.

  2009cites this paper