Spatial Structure of the Casoxin D Molecule

Agayeva L. N., Akhmedov N. A., Imanova G. T.

Materials Research Innovations, 2024 (Scopus) identifier

  • Publication Type: Article / Article
  • Publication Date: 2024
  • Doi Number: 10.1080/14328917.2024.2342013
  • Journal Name: Materials Research Innovations
  • Journal Indexes: Scopus, Academic Search Premier, Aerospace Database, Applied Science & Technology Source, Chemical Abstracts Core, Communication Abstracts, Compendex, Computer & Applied Sciences, INSPEC, Metadex, Civil Engineering Abstracts
  • Keywords: casoxin, conformation, exorphin, Opioid, structure
  • Azerbaijan State University of Economics (UNEC) Affiliated: No

Abstract

The conformational possibilities of the casoxin D (Tyr1-Val2-Pro3-Phe4-Pro5-Pro6-Phe7) molecule were studied by theoretical conformational analysis. The potential function of the system is chosen as the sum of non-valence, electrostatic and torsion interactions and the energy of hydrogen bonds. The low-energy conformations of the casoxin D molecule, the dihedral angles of the main and side chains of the amino acid residues that make up the molecule were found, and the energy of intra- and interresidual interactions was estimated. It has been shown that the spatial structure of the casoxin D molecule is represented by conformations of eight shapes of the peptide skeleton. The results obtained can be used to elucidate the structural and structural-functional organisation of casoxin molecules.