Synthesis and Crystal Structure of New Temephos Analogues as Cholinesterase Inhibitor: Molecular Docking, QSAR Study, and Hydrogen Bonding Analysis of Solid State

2014 ◽  
Vol 62 (25) ◽  
pp. 5761-5771 ◽  
Author(s):  
Khodayar Gholivand ◽  
Ali Asghar Ebrahimi Valmoozi ◽  
Mahyar Bonsaii
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Molecular Docking ◽  
Solid State ◽  
Cholinesterase Inhibitor ◽  
Qsar Study ◽  
Synthesis And Crystal Structure ◽  
Bonding Analysis

Conformational control through co-operative nonconventional C—H...N hydrogen bonds

2021 ◽  
Vol 77 (8) ◽  
Author(s):  
Eric Bosch ◽  
Nathan P. Bowling ◽  
Shalisa M. Oburn
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Solid State ◽  
Hydrogen Bonds ◽  
Surface Analysis ◽  
Electrostatic Potential ◽  
Molecular Electrostatic Potential ◽  
Hirshfeld Surface ◽  
Design Synthesis ◽  
Synthesis And Crystal Structure

We report the design, synthesis, and crystal structure of a conjugated aryleneethynyl molecule, 2-(2-{4,5-dimethoxy-2-[2-(2,3,4-trifluorophenyl)ethynyl]phenyl}ethynyl)-6-[2-(pyridin-2-yl)ethynyl]pyridine, C30H17F3N2O2, that adopts a planar rhombus conformation in the solid state. The molecule crystallizes in the space group P\overline{1}, with Z = 2, and features two intramolecular sp2 -C—H...N hydrogen bonds that co-operatively hold the arylethynyl molecule in a rhombus conformation. The H atoms are activated towards hydrogen bonding since they are situated on a trifluorophenyl ring and the H...N distances are 2.470 (16) and 2.646 (16) Å, with C—H...N angles of 161.7 (2) and 164.7 (2)°, respectively. Molecular electrostatic potential calculations support the formation of C—H...N hydrogen bonds to the trifluorophenyl moiety. Hirshfeld surface analysis identifies a self-complementary C—H...O dimeric interaction between adjacent 1,2-dimethoxybenzene segments that is shown to be common in structures containing that moiety.

Synthesis and crystal structure analyses of tri-substituted guanidine-based copper(II) complexes

2021 ◽  
Vol 76 (3-4) ◽  
pp. 193-199
Author(s):  
Muhammad Said ◽  
Sadia Rehman ◽  
Muhammad Ikram ◽  
Hizbullah Khan ◽  
Carola Schulzke
Keyword(s):  
Crystal Structure ◽  
Solid State ◽  
Molecular Structures ◽  
Hydroxyl Groups ◽  
Synthesis And Crystal Structure ◽  
Pyramidal Geometry ◽  
Tautomeric Forms ◽  
Square Planar ◽  
Nitrogen Donor ◽  
Square Pyramidal Geometry

Abstract Three guanidine-derived tri-substituted ligands viz. N-pivaloyl-N′,N″-bis-(2-methoxyphenyl)guanidine (L1), N-pivaloyl-N′-(2-methoxyphenyl)-N″-phenylguanidine (L2) and N-pivaloyl-N′-(2-methoxyphenyl)-N″-(2-tolyl)guanidine (L3) were reacted with Cu(II) acetate to produce the corresponding complexes. The significance of the substituent on N″ for the resulting molecular structures and their packing in the solid state has been studied with respect to the structural specifics of the corresponding Cu(II) complexes. The key characteristic of the guanidine-based metal complexation with Cu(II) is the formation of an essentially square planar core with an N2O2 donor set. As an exception, in the complex of L1, the substituent’s methoxy moiety also interacts with the Cu(II) center to generate a square-pyramidal geometry. The hydroxyl groups of the imidic acid tautomeric forms of L1–L3, in addition to N″, are also bonded to Cu(II) in all three complexes rather than the nitrogen donor of the guanidine motif.

Improved synthesis and crystal structure of the parent 1,3,5-trisilacyclohexane

2016 ◽  
Vol 71 (1) ◽  
pp. 77-79 ◽  
Author(s):  
Eugen Weisheim ◽  
Hans-Georg Stammler ◽  
Norbert W. Mitzel
Keyword(s):  
Crystal Structure ◽  
Solid State ◽  
Electron Diffraction ◽  
Gas Phase ◽  
Gaseous Phase ◽  
Chair Conformation ◽  
Gas Electron Diffraction ◽  
State Structure ◽  
Synthesis And Crystal Structure ◽  
Bond Lengths

AbstractThe crystal structure and an improved synthesis of 1,3,5-trisilacyclohexane are reported. The solid state structure is compared with the reported structure determined in the gas phase by gas electron diffraction (GED). 1,3,5-Trisilacyclohexane adopts a chair conformation in the solid state. The Si–C bond lengths as well as all angles of 1,3,5-trisilacyclohexane in the solid state have similar dimensions compared to the structure in the gaseous phase.

scholarly journals Probing the origins of human acetylcholinesterase inhibition via QSAR modeling and molecular docking

PeerJ ◽  
2016 ◽  
Vol 4 ◽  
pp. e2322 ◽  
Author(s):  
Saw Simeon ◽  
Nuttapat Anuwongcharoen ◽  
Watshara Shoombuatong ◽  
Aijaz Ahmad Malik ◽  
Virapong Prachayasittikul ◽  
...  
Keyword(s):  
Hydrogen Bonding ◽  
Molecular Docking ◽  
Binding Pocket ◽  
Binding Energies ◽  
Acetylcholinesterase Inhibition ◽  
Qsar Modeling ◽  
Qsar Study ◽  
Data Set ◽  
Ache Inhibitors ◽  
Redundant Data

Alzheimer’s disease (AD) is a chronic neurodegenerative disease which leads to the gradual loss of neuronal cells. Several hypotheses for AD exists (e.g., cholinergic, amyloid, tau hypotheses, etc.). As per the cholinergic hypothesis, the deficiency of choline is responsible for AD; therefore, the inhibition of AChE is a lucrative therapeutic strategy for the treatment of AD. Acetylcholinesterase (AChE) is an enzyme that catalyzes the breakdown of the neurotransmitter acetylcholine that is essential for cognition and memory. A large non-redundant data set of 2,570 compounds with reported IC50values against AChE was obtained from ChEMBL and employed in quantitative structure-activity relationship (QSAR) study so as to gain insights on their origin of bioactivity. AChE inhibitors were described by a set of 12 fingerprint descriptors and predictive models were constructed from 100 different data splits using random forest. Generated models affordedR2, ${Q}_{\mathrm{CV }}^{2}$ and ${Q}_{\mathrm{Ext}}^{2}$ values in ranges of 0.66–0.93, 0.55–0.79 and 0.56–0.81 for the training set, 10-fold cross-validated set and external set, respectively. The best model built using the substructure count was selected according to the OECD guidelines and it affordedR2, ${Q}_{\mathrm{CV }}^{2}$ and ${Q}_{\mathrm{Ext}}^{2}$ values of 0.92 ± 0.01, 0.78 ± 0.06 and 0.78 ± 0.05, respectively. Furthermore, Y-scrambling was applied to evaluate the possibility of chance correlation of the predictive model. Subsequently, a thorough analysis of the substructure fingerprint count was conducted to provide informative insights on the inhibitory activity of AChE inhibitors. Moreover, Kennard–Stone sampling of the actives were applied to select 30 diverse compounds for further molecular docking studies in order to gain structural insights on the origin of AChE inhibition. Site-moiety mapping of compounds from the diversity set revealed three binding anchors encompassing both hydrogen bonding and van der Waals interaction. Molecular docking revealed that compounds13,5and28exhibited the lowest binding energies of −12.2, −12.0 and −12.0 kcal/mol, respectively, against human AChE, which is modulated by hydrogen bonding,π–πstacking and hydrophobic interaction inside the binding pocket. These information may be used as guidelines for the design of novel and robust AChE inhibitors.

scholarly journals Crystal structure of 2-cyano-1-methylpyridinium tetrafluoroborate

2015 ◽  
Vol 71 (10) ◽  
pp. o697-o698 ◽  
Author(s):  
Francesca A. Vaccaro ◽  
Lynn V. Koplitz ◽  
Joel T. Mague
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Solid State ◽  
Three Dimensional ◽  
Asymmetric Unit ◽  
State Structure ◽  
Solid State Structure ◽  
Two Component

The asymmetric unit of the title salt, C7H7N2+·BF4−, comprises two independent but nearly identical formula units. The solid-state structure comprises corrugated layers of cations and anions, formed by C—H...F hydrogen bonding, that are approximately parallel to (010). Further C—H...F hydrogen bonding consolidates the three-dimensional architecture. The sample was refined as a two-component non-merohedral twin.

Solid state synthesis and crystal structure of a novel cluster, [WS4Ag3I(AsPh3)3](SAsPh3)

1996 ◽  
Vol 21 (5) ◽  
pp. 398-400 ◽  
Author(s):  
Genta Sakane ◽  
Takashi Shibahara ◽  
Hongwei Hou ◽  
Yu Liu ◽  
Xinquan Xin
Keyword(s):  
Crystal Structure ◽  
Solid State ◽  
Solid State Synthesis ◽  
Synthesis And Crystal Structure

Darstellung und Kristallstruktur von [(Me3Si)2CH(i-Pr)InCl]2 / Synthesis and Crystal Structure of [(Me3Si)2CH(i-Pr)InCl]2

1991 ◽  
Vol 46 (11) ◽  
pp. 1539-1543 ◽  
Author(s):  
Bernhard Neumüller
Keyword(s):  
Crystal Structure ◽  
Mass Spectrometry ◽  
Solid State ◽  
Title Compound ◽  
Unit Cell ◽  
Synthesis And Crystal Structure ◽  
Space Group ◽  
Cell Parameters

The title compound 1 has been prepared by the reaction of i-PrInCl2 with LiCH(SiMe3)2 in diethylether at -30 °C. The colorless substance 1 was characterized by NMR, IR, and RE spectroscopy, as well as by mass spectrometry. 1 is dimer in solution and the solid state and crystallizes in the space group P21/c with the cell parameters a = 1206.4(3) pm, b = 905.7(2) pm, c = 1591.2(5) pm, and β = 101.18(2)°. The unit cell contains two centrosymmetrical dimeric molecules.

Solvothermal Synthesis and Crystal Structure Determination of Tris- (ethyleneamine-ammonium) Tetraselenoantimonat: Non-Centrosymmetry Mediated by an Extended Unusual N-H···N Hydrogen Bonded Network?

1998 ◽  
Vol 53 (10) ◽  
pp. 1144-1148 ◽  
Author(s):  
Frank Wendland ◽  
Christian Näther ◽  
Michael Schur ◽  
Wolfgang Bensch
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Solvothermal Synthesis ◽  
Amino Nitrogen ◽  
X Ray Diffraction ◽  
Synthesis And Crystal Structure ◽  
X Ray ◽  
Ammonium Hydrogen ◽  
Solvothermal Conditions

AbstractThe title compound has been synthesized under solvothermal conditions by the reaction of elemental chromium, antimony and selenium in a solution of 40% 1,2-ethanediamine (en) in methanol. The crystal structure consists of tetrahedral SbSe43- anions which are connected by monoprotonated 1,2-ethanediamine (enH+) cations via N-H--Se hydrogen bonding. The enH+ cations are joined via strong N-H -N hydrogen bonds between the ammonium hydrogen and the amino nitrogen atom forming four distinct chains, each built up of three crystallographically independent enH+ cations. Two of these chains are running parallel to [100], the other two are parallel to [010]. Based on this arrangement different centrosymmetric or non-centrosymmetric hydrogen bonding patterns are possible, but only in one chain the sequence of NH2 and NH3+ groups was determined by X-ray diffraction

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