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- Title
Bioinformática en la evaluación de constituyentes del LECISAN con proteínas dianas del metabolismo oxidativo y procesos inflamatorios.
- Authors
Cala Calviño, Leidys; Suñol Santiago, Susana; Alberto Rojas-Vargas, Julio; Morris Quevedo, Humberto Joaquín
- Abstract
In the search for new drugs, the main objective is to find molecules that can interfere with some pathway or metabolic signal responsible for a disease. The objective of this research was evaluate the in silico effect of constituents of LECISAN with target proteins of oxidative metabolism and inflammatory processes. The docking was carried out through the AutoDock 4.2 program (http://autodock.scripps.edu) and the structures of molecular targets were obtained from the protein database, PDB (www.wwpdb.org). The free energy (ΔG), the dissociation constant (Ki) and the ligand efficiency (LE) were estimated with which the best coupling models were selected.The best indicators of ΔG and Ki corresponded to the complexes, with values of ΔG (-9.19 and -7.63kcal/moL) and Ki (0.183µM and 2.37µM), respectively. The ligand efficiency reached adequate values for targets related to inflammation. The in silico predictive study revealed the potential of lysophosphatidylcholine (LPC), as a constituent of LECISAN, with possible pro-inflammatory activity through the 5-LOX enzyme pathway, with the participation of the COX enzyme, and the NFkB factor. The results showed unpromising values of ∆G, Ki for the interactions with antioxidant enzymes.
- Subjects
PROTEIN metabolism; LECITHIN metabolism; NF-kappa B; PHOSPHOLIPIDS; LIGANDS (Biochemistry); OXIDATIVE stress; LECITHIN; BIOINFORMATICS; ANTIOXIDANTS; INFLAMMATION
- Publication
Revista Cubana de Informática Médica, 2024, Vol 16, Issue 1, p1
- ISSN
1684-1859
- Publication type
Article