Propriedades farmacológicas da alicina (diallyl thiosulfinate), potencial aplicação em produtos biotecnológicos para suplementação alimentar animal

• Ano de defesa: 2023
• Autor(a) principal: Soares, João Gilberto Bernardi
• Orientador(a): Moreira, Fernando Manuel Araujo
• Tipo de documento: Tese
• Tipo de acesso: Acesso aberto
• Idioma: por
• Instituição de defesa: Universidade Federal de São Carlos; Câmpus São Carlos
• Programa de Pós-Graduação: Programa de Pós-Graduação em Biotecnologia - PPGBiotec
• Palavras-chave em Português: Piroplasmose; Babesia; Babesia caballi; Theileria equi; Acoplamento; Dinâmica molecular; Interações; Fármacos; Equinos; Alicina
• Palavras-chave em Inglês: Piroplasmosis; Allicin; Docking; Molecular dynamics; Interactions; Drugs; Horses
• Área do conhecimento CNPq: CIENCIAS BIOLOGICAS::BIOQUIMICA::BIOLOGIA MOLECULAR
• Link de acesso: https://repositorio.ufscar.br/handle/20.500.14289/19130

Babesia Caballi and Theileria Equi are known diseases of parasites of the phylum apicomplexa that share strategies for invasion of red blood cell cells. Pure allicin is a molecule derived from crushed fresh garlic and has antifungal, antiparasitic, and antioxidant properties. In this way, we carried out docking and molecular dynamics experiments in order to verify the pharmacological properties of allicin to be used in the treatment and prevention of T.equi and B. caballi, and to verify its permanence in complex under conditions of temperature, movement, time, pressure and solvated environment, for this, allicin and the proteins PDB Id 3SRI Plasmodium falciparum PfRON2 with 29 aa, PDB Id 4APM AMA1/Babesia Divergens, and the protein constructed by homology model_01Babesia Caballi, Of the amino acid residues that interacted with the active allicin, several belong to the conserved and common sequence among the members of the phylum apicomplexan and have been extensively described in previous works, thus providing important information on the dynamics of the ligand-protein complex. In the molecular docking experiments, interactions with nonpolar amino acid residues predominated, with results of changes in the protein structure according to the spatial arrangement of the functional groups and their insertion rate in the protein cavity, highlighting the importance of noncovalent interactions for the study of drug candidates. The hydrophobicity observed in the protein-ligand interactions showed the tendency of stabilization of the protein structure in the direction of a lower energy gradient about the solvation environment external to the hydrophobic pocket, where the ligand coupling site is. Among the results of the experiments, the RMSD difference from the best adjustment configuration of the allicin ligand characterized its affinity for the amino acid sequence of babesia. The van der Waals energies, which represent the short-range interactions for molecules in a solvated medium, and the long-range electrostatic or Coulomb energies, along with the affinity energy, topology and energetic character of the ligand. With the results of the experiments, it was possible to establish the relationship of the anti-protozoan properties of allicin from the results of the in silico and in vitro experiments, the analysis of the docking results and molecular dynamics of the ligand-protein interactions allowed to point out allicin as a new active potential for the prevention and treatment of Babesia Caballi and Theileria Equi. Which offers conditions for the manufacture of a new product in biotechnology, with the respective patent registration, to be integrated into the diet of horses.