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Pregled bibliografske jedinice broj: 841270

Free radical scavenging and COX-2 inhibition by simple colon metabolites of polyphenols: A theoretical approach


Amić, Ana; Marković, Zoran; Dimitrić Marković, Jasmina; Jeremić, Svetlana; Lučić, Bono; Amić, Dragan
Free radical scavenging and COX-2 inhibition by simple colon metabolites of polyphenols: A theoretical approach // Computational biology and chemistry, 65 (2016), 45-53 doi:10.1016/j.compbiolchem.2016.09.013 (međunarodna recenzija, članak, znanstveni)


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Naslov
Free radical scavenging and COX-2 inhibition by simple colon metabolites of polyphenols: A theoretical approach

Autori
Amić, Ana ; Marković, Zoran ; Dimitrić Marković, Jasmina ; Jeremić, Svetlana ; Lučić, Bono ; Amić, Dragan

Izvornik
Computational biology and chemistry (1476-9271) 65 (2016); 45-53

Vrsta, podvrsta i kategorija rada
Radovi u časopisima, članak, znanstveni

Ključne riječi
3-Hydroxyphenylacetic acid ; 4-Hydroxyphenylpropionic acid ; Free radical scavenging ; DFT ; COX-2 Docking

Sažetak
Free radical scavenging and inhibitory potency against cyclooxygenase-2 (COX-2) by two abundant colon metabolites of polyphenols, i.e., 3-hydroxyphenylacetic acid (3-HPAA) and 4-hydroxyphenylpropionic acid (4-HPPA) were theoretically studied. Different free radical scavenging mechanisms are investigated in water and pentyl ethanoate as a solvent. By considering electronic properties of scavenged free radicals, hydrogen atom transfer (HAT) and sequential proton loss electron transfer (SPLET) mechanisms are found to be thermodynamically probable and competitive processes in both media. The Gibbs free energy change for reaction of inactivation of free radicals indicates 3-HPAA and 4-HPPA as potent scavengers. Their reactivity toward free radicals was predicted to decrease as follows: hydroxyl >> alkoxyls > phenoxyl ≈ peroxyls >> superoxide. Shown free radical scavenging potency of 3-HPAA and 4-HPPA along with their high mM concentration produced by microbial colon degradation of polyphenols could enable at least in situ inactivation of free radicals. Docking analysis with structural forms of 3-HPAA and 4-HPPA indicates dianionic ligands as potent inhibitors of COX-2, an inducible enzyme involved in colon carcinogenesis. Obtained results suggest that suppressing levels of free radicals and COX-2 could be achieved by 3-HPAA and 4-HPPA indicating that these compounds may contribute to reduced risk of colon cancer development.

Izvorni jezik
Engleski

Znanstvena područja
Kemija



POVEZANOST RADA


Ustanove
Fakultet agrobiotehničkih znanosti Osijek,
Institut "Ruđer Bošković", Zagreb,
Sveučilište u Osijeku - Odjel za biologiju

Profili:

Avatar Url Bono Lučić (autor)

Avatar Url Dragan Amić (autor)

Avatar Url Ana Amić (autor)

Citiraj ovu publikaciju

Amić, Ana; Marković, Zoran; Dimitrić Marković, Jasmina; Jeremić, Svetlana; Lučić, Bono; Amić, Dragan
Free radical scavenging and COX-2 inhibition by simple colon metabolites of polyphenols: A theoretical approach // Computational biology and chemistry, 65 (2016), 45-53 doi:10.1016/j.compbiolchem.2016.09.013 (međunarodna recenzija, članak, znanstveni)
Amić, A., Marković, Z., Dimitrić Marković, J., Jeremić, S., Lučić, B. & Amić, D. (2016) Free radical scavenging and COX-2 inhibition by simple colon metabolites of polyphenols: A theoretical approach. Computational biology and chemistry, 65, 45-53 doi:10.1016/j.compbiolchem.2016.09.013.
@article{article, year = {2016}, pages = {45-53}, DOI = {10.1016/j.compbiolchem.2016.09.013}, keywords = {3-Hydroxyphenylacetic acid, 4-Hydroxyphenylpropionic acid, Free radical scavenging, DFT, COX-2 Docking}, journal = {Computational biology and chemistry}, doi = {10.1016/j.compbiolchem.2016.09.013}, volume = {65}, issn = {1476-9271}, title = {Free radical scavenging and COX-2 inhibition by simple colon metabolites of polyphenols: A theoretical approach}, keyword = {3-Hydroxyphenylacetic acid, 4-Hydroxyphenylpropionic acid, Free radical scavenging, DFT, COX-2 Docking} }

Časopis indeksira:


  • Current Contents Connect (CCC)
  • Web of Science Core Collection (WoSCC)
    • Science Citation Index Expanded (SCI-EXP)
    • SCI-EXP, SSCI i/ili A&HCI
  • Scopus
  • MEDLINE


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