scholarly journals G-Quadruplex binding optimization by gold(iii) insertion into the center of a porphyrin

2019 ◽  
Vol 48 (18) ◽  
pp. 6091-6099 ◽  
Author(s):  
Angélique Pipier ◽  
Aurore De Rache ◽  
Coralie Modeste ◽  
Samir Amrane ◽  
Emmanuelle Mothes-Martin ◽  
...  
Keyword(s):  
Positive Charge ◽  
Planar Geometry ◽  
Stacking Interactions ◽  
Π Stacking ◽  
Square Planar ◽  
G Quadruplex

Gold(iii) porphyrins have a square planar geometry and an extra positive charge, compatible with stronger electrostatic and π-stacking interactions.

A new polymorph of (dimethyl 5,6,7,8,15,16-hexahydro-6,7-dioxo-5,8,14,17-tetraazadibenzo[a,g]cyclotetradecine-13,18-dicarboxylato-κ4 N)nickel(II)

2006 ◽  
Vol 62 (4) ◽  
pp. m870-m872
Author(s):  
Chang-Qing Li ◽  
Li-Na Zhu ◽  
Xiao-Zeng Li ◽  
Rong Li
Keyword(s):  
Hydrogen Bonds ◽  
Macrocyclic Ligand ◽  
Three Dimensional ◽  
Title Complex ◽  
Planar Geometry ◽  
Supramolecular Network ◽  
Stacking Interactions ◽  
Complex Molecules ◽  
Π Stacking ◽  
Square Planar

A new polymorph of the title complex, [Ni(C22H18N4O6)], has been synthesized and structurally characterized. Ni(II) is coordinated by the four nitrogen donors of the macrocyclic ligand with a distorted square-planar geometry. C—H...O hydrogen bonds and π...π stacking interactions link the complex molecules, forming an infinite three-dimensional supramolecular network.

(Malonato-κ2 O,O′)(1,10-phenanthroline-κ2 N,N′)palladium(II)

2006 ◽  
Vol 62 (7) ◽  
pp. m1471-m1473
Author(s):  
Nobuo Okabe ◽  
Yasunori Muranishi ◽  
Mamiko Odoko
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Title Complex ◽  
Planar Geometry ◽  
Stacking Interactions ◽  
Π Stacking ◽  
Square Planar ◽  
Phenanthroline Ligand

In the title complex, [Pd(C3H2O4)(C12H8N2)], the PdII center has a distorted cis-square-planar geometry defined by an O,O′-bidentate malonate ligand and a chelating 1,10-phenanthroline ligand. The crystal structure is stabilized by intermolecular π–π stacking interactions between pairs of 1,10-phenanthroline rings, as well as C—H...O hydrogen bonding.

(1,4:8,11:15,18:22,25-Tetraethanotetrabenzo[b,g,l,q]porphyrinato)nickel(II) chloroform disolvate

2006 ◽  
Vol 62 (4) ◽  
pp. m770-m772
Author(s):  
Hai-Yun Xu ◽  
Xia Qin ◽  
Yi-Zhi Li ◽  
Noboru Ono ◽  
Zhen Shen
Keyword(s):  
Title Compound ◽  
Planar Geometry ◽  
Stacking Interactions ◽  
Double Bonds ◽  
Axis Direction ◽  
Porphyrin Macrocycle ◽  
Π Stacking ◽  
Square Planar

In the title compound, [Ni(C44H36N4)]·2CHCl3, the porphyrin macrocycle adopts a ruffle conformation. The NiII atom is coordinated by four N atoms of the porphyrin in a slightly distorted square-planar geometry. The bicyclic groups show disorder of the single and double bonds. The porphyrin planes form two columnar arrays along the b-axis direction through π–π stacking interactions.

Chloro(triphenylphosphine)(tropolonato)palladium(II)

2006 ◽  
Vol 62 (5) ◽  
pp. m974-m976 ◽  
Author(s):  
Gideon Steyl
Keyword(s):  
Title Compound ◽  
Interplanar Distance ◽  
Planar Geometry ◽  
Metal Centre ◽  
Stacking Interaction ◽  
Π Stacking ◽  
Square Planar ◽  
Π Stacking Interaction ◽  
New Type

The title compound, [Pd(C7H5O2)Cl(C18H15P)], is a new type of α-diketone palladium(II) complex containing a tertiary arylphosphine. It crystallizes with a distorted square-planar geometry about the palladium(II) metal centre. The most important bond distances and angles include Pd—O (trans P) = 2.0481 (12) Å, Pd—O (trans Cl) = 2.0016 (12) Å, Pd—P = 2.2268 (4) Å, Pd—Cl = 2.2770 (5) Å, O—Pd—O = 80.22 (5)° and O—C—C—O = 3.7 (2)°. A π–π stacking interaction is observed between neighbouring tropolonate groups, with an interplanar distance of 3.377 (6) Å.

The Role of π−π Stacking Interactions in Square Planar Palladium Complexes. Combined Quantum Mechanics/Molecular Mechanics QM/MM Studies

2001 ◽  
Vol 20 (20) ◽  
pp. 4178-4184 ◽  
Author(s):  
Alessandra Magistrato ◽  
Paul S. Pregosin ◽  
Alberto Albinati ◽  
Ursula Rothlisberger
Keyword(s):  
Quantum Mechanics ◽  
Molecular Mechanics ◽  
Palladium Complexes ◽  
Stacking Interactions ◽  
Π Stacking ◽  
Square Planar

Square-planar copper(II) halide complexes of tridentate ligands with π–π stacking interactions and alternating short and long Cu⋯Cu distances

2005 ◽  
Vol 358 (2) ◽  
pp. 383-388 ◽  
Author(s):  
Ramu Kannappan ◽  
Stefania Tanase ◽  
Ilpo Mutikainen ◽  
Urho Turpeinen ◽  
Jan Reedijk
Keyword(s):  
Stacking Interactions ◽  
Tridentate Ligands ◽  
Π Stacking ◽  
Square Planar ◽  
Halide Complexes

Exploiting hydrogen bonding interactions to probe smaller linear and cyclic diamines binding to G-quadruplexes: a DFT and molecular dynamics study

2017 ◽  
Vol 19 (18) ◽  
pp. 11474-11484 ◽  
Author(s):  
Mrinal Kanti Si ◽  
Anik Sen ◽  
Bishwajit Ganguly
Keyword(s):  
Molecular Dynamics ◽  
Hydrogen Bonding ◽  
Binding Motif ◽  
Stacking Interactions ◽  
Hydrogen Bonding Interactions ◽  
Π Stacking ◽  
G Quadruplex

This report reveals that hydrogen bonding interactions between the ligand and G-quadruplex can initiate an alternative binding motif to typical π-stacking interactions.

scholarly journals Dichlorido(4,4′-di-tert-butyl-2,2′-bipyridine-κ2N,N′)palladium(II) dimethyl sulfoxide monosolvate monohydrate

2014 ◽  
Vol 70 (6) ◽  
pp. m200-m201 ◽  
Author(s):  
Ricardo A. Gutiérrez-Márquez ◽  
Carmela Crisóstomo-Lucas ◽  
Reyna Reyes-Martínez ◽  
Simón Hernández-Ortega ◽  
David Morales-Morales
Keyword(s):  
Hydrogen Bonds ◽  
Dimethyl Sulfoxide ◽  
Title Compound ◽  
Three Dimensional ◽  
Planar Geometry ◽  
Water Molecules ◽  
Stacking Interactions ◽  
Bite Angle ◽  
Linear Chains ◽  
Square Planar

The title compound, [PdCl2(C18H24N2)]·(CH3)2SO·H2O, the PdIIion is in a distorted square-planar geometry. The Pd—N bond distances are 2.022 (2) and 2.027 (2) Å, the Pd—Cl bond distances are 2.2880 (7) and 2.2833 (7) Å, and the ligand bite angle is 80.07 (9)°. The dimethyl sulfoxide and water molecules form linear chains along [100] by O—H...O and O—H...S hydrogen bonds, generating eight- and 12-membered rings. C—H...Cl interactions link the chains, forming a three-dimensional arrangement. In addition, the 4,4-di-tert-butyl-2,2′-bipyridine ligand exhibits π–π stacking interactions [centroid–centroid distances = 3.8741 (15) and 3.8353 (15) Å]. The DMSO solvent is disordered and was refined with an occupancy ratio of 0.866 (3):0.134 (3).

Effect of robust π–π stacking synthon on the formation of mercury coordination compounds; an unusual pseudo-square planar geometry

2014 ◽  
Vol 43 (14) ◽  
pp. 5564-5573 ◽  
Author(s):  
Hamid Reza Khavasi ◽  
Bahareh Mir Mohammad Sadegh
Keyword(s):  
Coordination Compounds ◽  
Planar Geometry ◽  
Π Stacking ◽  
Square Planar

In this study, three Hg(ii) complexes, [HgCl2(L2-naph)]n, 1, [HgBr2(L2-naph)]n, 2 and [HgI2(L2-naph)2], 3 where L2-naph is N-(naphthalene-2-yl)pyrazine-2-carboxamide ligand have been synthesized and characterized.

scholarly journals High resolution crystal structure of a KRAS promoter G-quadruplex reveals a dimer with extensive poly-A π-stacking interactions for small-molecule recognition

2020 ◽  
Vol 48 (10) ◽  
pp. 5766-5776 ◽  
Author(s):  
Arnold Ou ◽  
Jason W Schmidberger ◽  
Katie A Wilson ◽  
Cameron W Evans ◽  
Jessica A Hargreaves ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Molecular Dynamics ◽  
High Resolution ◽  
Molecular Dynamics Simulations ◽  
Small Molecule ◽  
Rational Design ◽  
Stacking Interactions ◽  
Π Stacking ◽  
G Quadruplex ◽  
Dynamics Simulations

Abstract Aberrant KRAS signaling is a driver of many cancers and yet remains an elusive target for drug therapy. The nuclease hypersensitive element of the KRAS promoter has been reported to form secondary DNA structures called G-quadruplexes (G4s) which may play important roles in regulating KRAS expression, and has spurred interest in structural elucidation studies of the KRAS G-quadruplexes. Here, we report the first high-resolution crystal structure (1.6 Å) of a KRAS G-quadruplex as a 5′-head-to-head dimer with extensive poly-A π-stacking interactions observed across the dimer. Molecular dynamics simulations confirmed that the poly-A π-stacking interactions are also maintained in the G4 monomers. Docking and molecular dynamics simulations with two G4 ligands that display high stabilization of the KRAS G4 indicated the poly-A loop was a binding site for these ligands in addition to the 5′-G-tetrad. Given sequence and structural variability in the loop regions provide the opportunity for small-molecule targeting of specific G4s, we envisage this high-resolution crystal structure for the KRAS G-quadruplex will aid in the rational design of ligands to selectively target KRAS.

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