Spatial Structure of the Acth-(6-9)-PGP Molecule

2021 ◽  
Vol 43 (5) ◽  
pp. 500-500
Author(s):  
Namiq Akhmedov Namiq Akhmedov ◽  
Leyla Agayeva Leyla Agayeva ◽  
Gulnara Akverdieva Gulnara Akverdieva ◽  
Rena Abbasli and Larisa Ismailova Rena Abbasli and Larisa Ismailova
Keyword(s):  
Amino Acid ◽  
Spatial Structure ◽  
Main Chain ◽  
Low Energy ◽  
Dihedral Angles ◽  
Amino Acid Residues ◽  
Analysis Method ◽  
Theoretical Conformational Analysis ◽  
Energy Of Hydrogen Bonds ◽  
Low Energy Conformations

The spatial structure of ACTH-(6-9)-PGP molecule has been investigated using theoretical conformational analysis method. Amino acid sequence of the N-terminal pentapeptide fragment of His-Phe-Arg-Trp-Pro of this molecule conforms to the fragment 6-9 of ACTH hormone. Calculations of conformational states of this molecule are carried out regarding nonvalent, electrostatic and torsional interactions and the energy of hydrogen bonds. The spatial structure of the His-Phe-Arg-Trp-Pro-Gly-Pro molecule was estimated on the low–energy conformations of the N-terminal tetrapeptide fragment His-Phe-Arg-Trp and C-terminal tripeptide fragment Pro-Gly-Pro of this molecule. It is shown that the spatial structure of heptapeptide molecule can be presented by 11 low-energy forms of the main chain. The low–energy conformations of this molecule, the values of dihedral angles of the backbone and side chains of the amino acid residues were founded and the energies of intra- and inter-residual interactions were determined.

scholarly journals Screening and Characterizing Tyrosinase Inhibitors from Salvia miltiorrhiza and Carthamus tinctorius by Spectrum-Effect Relationship Analysis and Molecular Docking

2018 ◽  
Vol 2018 ◽  
pp. 1-10 ◽  
Author(s):  
Ya-Li Wang ◽  
Guang Hu ◽  
Qian Zhang ◽  
Yu-Xiu Yang ◽  
Qiao-Qiao Li ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Amino Acid ◽  
Salvia Miltiorrhiza ◽  
Carthamus Tinctorius ◽  
Amino Acid Residues ◽  
Analysis Method ◽  
Effect Relationship ◽  
Relationship Analysis ◽  
Ms Analysis ◽  
Spectrum Effect

Tyrosinase (TYR) is a rate-limiting enzyme in the synthesis of melanin, while direct TYR inhibitors are a class of important clinical antimelanoma drugs. This study established a spectrum-effect relationship analysis method and high-performance liquid chromatography-mass spectrometry (LC-MS) analysis method to screen and identify the active ingredients that inhibited TYR in Salvia miltiorrhiza–Carthamus tinctorius (Danshen–Honghua, DH) herbal pair. Seventeen potential active compounds (peaks) in the extract of DH herbal pair were predicted, and thirteen of them were tentatively identified by LC-MS analysis. Furthermore, TYR inhibitory activities of five pure compounds obtained from the DH herbal pair were validated in the test in which kojic acid served as a positive control drug. Among them, three compounds including protocatechuic aldehyde, hydroxysafflor yellow A, and tanshinone IIA were verified to have high TYR inhibitory activity (IC50 value of 455, 498, and 1214 μM, resp.) and bind to the same amino acid residues in TYR catalytic pocket according to the results of the molecular docking test. However, the other two compounds lithospermic acid and salvianolic acid A had a weak effect on TYR, as they do not combine with the active amino acid residues or act on the active center of TYR. Therefore, the developed methods (spectrum-effect relationship analysis and molecular docking) could be used to effectively screen TYR inhibitors in complex mixtures such as natural products.

STUDY OF THE SPATIAL STRUCTURE OF THE MOLECULE CYS-ARG-GLU-LYS-ALA

2020 ◽  
Author(s):  
G.Dzh. Abbasova ◽  
L.S. Gadzhieva
Keyword(s):  
Spatial Structure ◽  
Conformational Analysis ◽  
Low Energy ◽  
Geometrical Parameters ◽  
Theoretical Conformational Analysis ◽  
Conformational States ◽  
Different Types

Low-energy conformational states of the CREKA molecule, new anti-tumors drug were established by the method of theoretical conformational analysis. Geometrical parameters and different types energy contributions stabilized calculated structures were determined

scholarly journals Theoretical Conformational Analysis of Disulfide-Linked Tetrapeptides Ac-Cys-Pro-Xaa-Cys-NHMe Having Hydrophobic Xaa Amino-Acid Residues

1998 ◽  
Vol 30 (3) ◽  
pp. 256-261 ◽  
Author(s):  
Yuichirou Ishikawa ◽  
Yoshiaki Hirano ◽  
Jun Yoshimoto ◽  
Masahito Oka ◽  
Toshio Hayashi
Keyword(s):  
Amino Acid ◽  
Conformational Analysis ◽  
Amino Acid Residues ◽  
Theoretical Conformational Analysis

Conformation of branched polypeptides based on poly(L-lysine): Circular dichroism study

1980 ◽  
Vol 45 (3) ◽  
pp. 941-949 ◽  
Author(s):  
Hana Votavová ◽  
Ferenc Hudecz ◽  
Judit Kajtár ◽  
Mária Szekerke ◽  
Jaroslav Šponar ◽  
...  
Keyword(s):  
Circular Dichroism ◽  
Amino Acid ◽  
Main Chain ◽  
Side Chain ◽  
Amino Acid Residues ◽  
Cd Spectra ◽  
Circular Dichroïsm

Circular dichroism (CD) spectra of branched (multichain) polypeptides based on poly(L-lysine) with DL-alanine and other amino-acid residues in the side chain have been measured under various conditions of pH. The spectra were interpreted using spectra of poly(L-lysine) as standard. No straightforward correlation between polypeptide CD spectra and their structure could be detected. The contribution of the side chain CD to that of the main chain is additive in some cases, but in other cases qualitatively different CD spectra arise. The reason for this CD behavior is discussed.

Theoretical conformational analysis of disulfide-linked tetrapeptides Ac-Cys-Pro-D-Xaa-Cys-NHMe having hydrophobic D-Xaa amino-acid residues

1998 ◽  
Vol 41 (5) ◽  
pp. 623-629 ◽  
Author(s):  
Yuichirou Ishikawa ◽  
Yoshiaki Hirano ◽  
Jun Yoshimoto ◽  
Masahito Oka ◽  
Toshio Hayashi
Keyword(s):  
Amino Acid ◽  
Conformational Analysis ◽  
Amino Acid Residues ◽  
Theoretical Conformational Analysis
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