scholarly journals An Expedient Synthesis, Acetylcholinesterase Inhibitory Activity, and Molecular Modeling Study of Highly Functionalized Hexahydro-1,6-naphthyridines

2015 ◽  
Vol 2015 ◽  
pp. 1-9 ◽  
Author(s):  
Abdulrahman I. Almansour ◽  
Raju Suresh Kumar ◽  
Natarajan Arumugam ◽  
Alireza Basiri ◽  
Yalda Kia ◽  
...  
Keyword(s):  
Molecular Modeling ◽  
Inhibitory Activity ◽  
Sodium Ethoxide ◽  
Three Dimensional ◽  
Dimensional Structure ◽  
Binding Interaction ◽  
Phenyl Rings ◽  
Ache Inhibitory Activity ◽  
Methoxy Substituent ◽  
Ellman’S Method

A series of hexahydro-1,6-naphthyridines were synthesized in good yields by the reaction of 3,5-bis[(E)-arylmethylidene]tetrahydro-4(1H)-pyridinones with cyanoacetamide in the presence of sodium ethoxide under simple mixing at ambient temperature for 6–10 minutes and were assayed for their acetylcholinesterase (AChE) inhibitory activity using colorimetric Ellman’s method. Compound4ewith methoxy substituent atortho-position of the phenyl rings displayed the maximum inhibitory activity with IC50value of 2.12 μM. Molecular modeling simulation of4ewas performed using three-dimensional structure ofTorpedo californicaAChE (TcAChE) enzyme to disclose binding interaction and orientation of this molecule into the active site gorge of the receptor.

Thyroid Hormone Stereochemistry. II. Molecular Structure of Thyronine HCl Ethyl Ester Monohydrate

1974 ◽  
Vol 52 (17) ◽  
pp. 3042-3047 ◽  
Author(s):  
Arthur Camerman ◽  
Norman Camerman
Keyword(s):  
Ethyl Ester ◽  
Three Dimensional ◽  
Chloride Ion ◽  
Dimensional Structure ◽  
Side Chain ◽  
Monoclinic Space Group ◽  
X Ray Diffraction ◽  
Ether Linkage ◽  
Cell Dimensions ◽  
Phenyl Rings

The three-dimensional structure of L-thyronine, the non-iodinated physiologically inactive analog of thyroxine, has been determined by single crystal X-ray diffraction and compared to the active thyroid hormones. The compound crystallized as the monohydrate of thyronine hydrochloride ethyl ester in the monoclinic space group P21 with cell dimensions a = 10.502, b = 5.165, c = 17.940 Å, β = 109.74°. The structure was solved by Patterson methods to find the chloride ion and iterative Fourier maps to locate the rest of the atoms. Refinement was by anisotropic full-matrix least squares to convergence at R = 0.048.The two phenyl rings adopt a twisted orientation with respect to each other with angles of −37° and −67° between the plane of the inter-ring ether linkage and the planes of the α- and β-rings, respectively. This orientation differs considerably from that found in the iodinated thyronines. The conformation of the alanine side chain is remarkably similar to that of the alanine in the iodinated thyronines.

Demystifying the three dimensional structure of G protein-coupled receptors (GPCRs) with the aid of molecular modeling

2003 ◽  
pp. 2949 ◽  
Author(s):  
Stefano Moro ◽  
Francesca Deflorian ◽  
Giampiero Spalluto ◽  
Giorgia Pastorin ◽  
Barbara Cacciari ◽  
...  
Keyword(s):  
Molecular Modeling ◽  
G Protein ◽  
Three Dimensional ◽  
G Protein Coupled Receptors ◽  
Dimensional Structure ◽  
Three Dimensional Structure ◽  
G Protein Coupled

Molecular Modeling of the Three-Dimensional Structure of Human Sphingomyelin Synthase

2011 ◽  
Vol 29 (8) ◽  
pp. 1567-1575 ◽  
Author(s):  
Ya Zhang ◽  
Fu Lin ◽  
Xiaodong Deng ◽  
Renxiao Wang ◽  
Deyong Ye
Keyword(s):  
Molecular Modeling ◽  
Three Dimensional ◽  
Dimensional Structure ◽  
Three Dimensional Structure ◽  
Sphingomyelin Synthase

scholarly journals Three‐dimensional structure of the stator subunits of ATP synthase from ESR spin labeling restraints and molecular modeling

2007 ◽  
Vol 21 (5) ◽  
Author(s):  
John G. Wise ◽  
Oleg Volkov ◽  
Tarek Zaida ◽  
Tassilo Hornung ◽  
Eric J. Hustedt ◽  
...  
Keyword(s):  
Molecular Modeling ◽  
Atp Synthase ◽  
Three Dimensional ◽  
Spin Labeling ◽  
Dimensional Structure ◽  
Three Dimensional Structure

scholarly journals Crystal structure of (Z)-2-(1-benzyl-2-oxoindolin-3-ylidene)-N-phenylhydrazine-1-carbothioamide

2015 ◽  
Vol 71 (3) ◽  
pp. o160-o161
Author(s):  
G. Vimala ◽  
J. Haribabu ◽  
R. Karvembu ◽  
B. V. N. Phani Kumar ◽  
A. SubbiahPandi
Keyword(s):  
Phenyl Ring ◽  
Three Dimensional ◽  
Dimensional Structure ◽  
Dihedral Angles ◽  
Asymmetric Unit ◽  
Compound C ◽  
Phenyl Rings ◽  
The Mean ◽  
Independent Molecules ◽  
Ring Motif

The title compound, C22H18N4OS, crystallized with four independent molecules (A,B,CandD) in the asymmetric unit. All four molecules have aZconformation about the C=N bond with the benzyl ring being inclined to the indoline ring mean planes by 73.4 (2), 77.9 (2), 73.2 (2) and 77.2 (2)° in moleculesA,B,CandD, respectively. In moleculesAandB, the phenyl ring is inclined to the mean plane of the indoline ring mean plane by 12.0 (2) and 12.2 (2)°, respectively. However, in moleculesCandD, the same dihedral angles are larger,viz.37.3 (2) and 36.4 (2)°, respectively. Consequently, the benzyl and phenyl rings are almost normal to one another in moleculesAandB[dihedral angles = 80.3 (3) and 87.1 (3)°, respectively], while in moleculesCandD, the same dihedral angles are only 48.8 (2) and 43.8 (3)°, respectively. There is an intramolecular N—H...O hydrogen bond in each molecule with anS(6) ring motif. There are also short intramolecular N—H...N and C—H...S contacts in each molecule. In the crystal, molecules are linkedviaC—H...S hydrogen bonds and C—H...π interactions, forming a three-dimensional structure. The crystal was refined as a non-merohedral twin with a final BASF value of 0.110 (1).

Pharmaceutical interest of in-silico approaches

2022 ◽  
Vol 0 (0) ◽  
Author(s):  
Dinesh Kumar ◽  
Pooja Sharma ◽  
Ayush Mahajan ◽  
Ravi Dhawan ◽  
Kamal Dua
Keyword(s):  
Molecular Modeling ◽  
In Silico ◽  
Three Dimensional ◽  
Gene Sequencing ◽  
New Drugs ◽  
Dimensional Structure ◽  
Pharmaceutical Applications ◽  
Drug Designing ◽  
Different Types

Abstract The virtual environment within the computer using software performed on the computer is known as in-silico studies. These drugs designing software play a vital task in discovering new drugs in the field of pharmaceuticals. These designing programs and software are employed in gene sequencing, molecular modeling, and in assessing the three-dimensional structure of the molecule, which can further be used in drug designing and development. Drug development and discovery is not only a powerful, extensive, and an interdisciplinary system but also a very complex and time-consuming method. This book chapter mainly focused on different types of in-silico approaches along with their pharmaceutical applications in numerous diseases.

Molecular Modeling of the Three-dimensional Structure of the Bacterial RNase P Holoenzyme

2003 ◽  
Vol 325 (4) ◽  
pp. 661-675 ◽  
Author(s):  
Hsin-Yue Tsai ◽  
Benoı̂t Masquida ◽  
Roopa Biswas ◽  
Eric Westhof ◽  
Venkat Gopalan
Keyword(s):  
Molecular Modeling ◽  
Three Dimensional ◽  
Rnase P ◽  
Dimensional Structure ◽  
Three Dimensional Structure

The three-dimensional structure of the mega-oligosaccharide rhamnogalacturonan II monomer: a combined molecular modeling and NMR investigation

2003 ◽  
Vol 338 (7) ◽  
pp. 651-671 ◽  
Author(s):  
Miguel A Rodrı́guez-Carvajal ◽  
Catherine Hervé du Penhoat ◽  
Karim Mazeau ◽  
Thierry Doco ◽  
Serge Pérez
Keyword(s):  
Molecular Modeling ◽  
Three Dimensional ◽  
Dimensional Structure ◽  
Three Dimensional Structure ◽  
Rhamnogalacturonan Ii
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