Cyclic peptides from the ascidian Lissoclinum patella: conformational analysis of patellamide D by x-ray analysis and molecular modeling

1989 ◽  
Vol 54 (14) ◽  
pp. 3463-3472 ◽  
Author(s):  
Francis J. Schmitz ◽  
Mohamad B. Ksebati ◽  
James S. Chang ◽  
J. L. Wang ◽  
M. Bilayet Hossain ◽  
...  
Keyword(s):  
Molecular Modeling ◽  
Conformational Analysis ◽  
Cyclic Peptides ◽  
X Ray ◽  
Lissoclinum Patella

scholarly journals Conformational analysis of phloroglucinols from hypericum Brasiliense by using x-ray diffraction and molecular modeling

2010 ◽  
Vol 21 (5) ◽  
pp. 837-841 ◽  
Author(s):  
Kátia Z. Leal ◽  
Julliane D. Yoneda ◽  
Eric B. Lindgren ◽  
Carlos B. Pinheiro ◽  
Arthur L. Corrêa ◽  
...  
Keyword(s):  
Molecular Modeling ◽  
Conformational Analysis ◽  
X Ray Diffraction ◽  
X Ray

Conformational analysis of 14-hydroxymodhephene by NMR, x-ray diffraction and molecular modeling studies

2003 ◽  
Vol 41 (12) ◽  
pp. 1021-1025 ◽  
Author(s):  
Benito Reyes-Trejo ◽  
Martha S. Morales-Ríos ◽  
E. Celina Alvarez-Cisneros ◽  
Pedro Joseph-Nathan
Keyword(s):  
Molecular Modeling ◽  
Conformational Analysis ◽  
X Ray Diffraction ◽  
X Ray ◽  
Modeling Studies ◽  
Molecular Modeling Studies

Neue Untersuchung über Inhaltsstoffe aus Aloe- und Rhamnus-Arten, XIII [1] / A New Investigation on Constituents of Aloe and Rhamnus Species, XIII [1]

1991 ◽  
Vol 46 (4) ◽  
pp. 551-557 ◽  
Author(s):  
Hans W. Rauwald ◽  
Karsten Lohse ◽  
Jan W. Bats
Keyword(s):  
Molecular Modeling ◽  
Carbon Atom ◽  
Conformational Analysis ◽  
Force Field ◽  
Structure Analysis ◽  
Modeling Method ◽  
Force Field Calculations ◽  
X Ray ◽  
Naturally Occurring ◽  
Structural Analogues

Rhamnus purshianus D. C., 10-Hydroxyaloins A/B, Oxanthrone Glucosyls, Quinonoids, AnthranoidsThe absolute configurations of the diastereomeric 10-hydroxyaloins, which may be regarded as parent structures for other naturally occurring oxanthrone-C-glucosyls, have been established as 10R, 16 R (A) and 10 S, 16 R (B) by an X-ray structure analysis of the A-octaacetyl derivative (C 16 is the anomeric glucosyl carbon atom). The determination was confirmed by CD spectroscopic comparison with the structural analogues aloins A and B, which should prove useful for making future configurational assignments within this class of compounds. A conformational analysis by the use of a molecular modeling method based on force-field calculations reveals the presence of an extra- and an intra-form, the extra-form of which is energetically preferred.

Design, synthesis, and conformational analysis of 3-cyclo-butylcarbamoyl hydantoins as novel hydrogen bond driven universal peptidomimetics

2018 ◽  
Vol 16 (4) ◽  
pp. 521-525 ◽  
Author(s):  
M. C. Bellucci ◽  
M. Frigerio ◽  
C. Castellano ◽  
F. Meneghetti ◽  
A. Sacchetti ◽  
...  
Keyword(s):  
Hydrogen Bond ◽  
Molecular Modeling ◽  
Conformational Analysis ◽  
Secondary Structures ◽  
Nmr Studies ◽  
Design Synthesis ◽  
X Ray ◽  
Α Helix

3-cyclo-Butylcarbamoyl hydantoins are able to mimic α-helix and β-turn secondary structures as assessed by molecular modeling, NMR studies, and X-ray analysis.

Modulation of Toll-Like Receptor 4. Insights from X-Ray Crystallography and Molecular Modeling

2015 ◽  
Vol 14 (23) ◽  
pp. 2672-2683 ◽  
Author(s):  
Javier Klett ◽  
Jake Reeves ◽  
Nils Oberhauser ◽  
Lucia Perez-Regidor ◽  
Sonsoles Martin-Santamaria
Keyword(s):  
Molecular Modeling ◽  
Toll Like Receptor ◽  
Toll Like Receptor 4 ◽  
X Ray ◽  
X Ray Crystallography

The Concerted Nature of the Enzymatic Cyclization of Rings A-D of Squalene to Hopene

2008 ◽  
Vol 73 (6-7) ◽  
pp. 786-794 ◽  
Author(s):  
B. Andes Hess ◽  
Lidia Smentek
Keyword(s):  
Dft Calculations ◽  
Conformational Analysis ◽  
X Ray

A conformational analysis of squalene encapsulated in squalene-hopene cyclase has been performed based on Schulz's X-ray structure and our DFT calculations. Based on this analysis it is concluded that the formation of rings A-D in the cyclization of squalene are likely to be a concerted but highly asynchronous reaction.

scholarly journals Crystallography, Molecular Modeling, and COX-2 Inhibition Studies on Indolizine Derivatives

Molecules ◽  
2021 ◽  
Vol 26 (12) ◽  
pp. 3550
Author(s):  
Katharigatta N. Venugopala ◽  
Sandeep Chandrashekharappa ◽  
Christophe Tratrat ◽  
Pran Kishore Deb ◽  
Rahul D. Nagdeve ◽  
...  
Keyword(s):  
Molecular Modeling ◽  
Graphical Representation ◽  
Hydrophobic Interactions ◽  
Basis Set ◽  
Monoclinic Crystal ◽  
X Ray ◽  
Cox Inhibitors ◽  
Design And Synthesis ◽  
Cox 2 ◽  
Cox 2 Inhibitors

The cyclooxygenase-2 (COX-2) enzyme is an important target for drug discovery and development of novel anti-inflammatory agents. Selective COX-2 inhibitors have the advantage of reduced side-effects, which result from COX-1 inhibition that is usually observed with nonselective COX inhibitors. In this study, the design and synthesis of a new series of 7-methoxy indolizines as bioisostere indomethacin analogues (5a–e) were carried out and evaluated for COX-2 enzyme inhibition. All the compounds showed activity in micromolar ranges, and the compound diethyl 3-(4-cyanobenzoyl)-7-methoxyindolizine-1,2-dicarboxylate (5a) emerged as a promising COX-2 inhibitor with an IC50 of 5.84 µM, as compared to indomethacin (IC50 = 6.84 µM). The molecular modeling study of indolizines indicated that hydrophobic interactions were the major contribution to COX-2 inhibition. The title compound diethyl 3-(4-bromobenzoyl)-7-methoxyindolizine-1,2-dicarboxylate (5c) was subjected for single-crystal X-ray studies, Hirshfeld surface analysis, and energy framework calculations. The X-ray diffraction analysis showed that the molecule (5c) crystallizes in the monoclinic crystal system with space group P 21/n with a = 12.0497(6)Å, b = 17.8324(10)Å, c = 19.6052(11)Å, α = 90.000°, β = 100.372(1)°, γ = 90.000°, and V = 4143.8(4)Å3. In addition, with the help of Crystal Explorer software program using the B3LYP/6-31G(d, p) basis set, the theoretical calculation of the interaction and graphical representation of energy value was measured in the form of the energy framework in terms of coulombic, dispersion, and total energy.

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