Pregled bibliografske jedinice broj: 1080035
Implementation of Molecular Modeling And Molecular Docking For Study of Phenolic Compounds Medicinal Significance
Implementation of Molecular Modeling And Molecular Docking For Study of Phenolic Compounds Medicinal Significance // Book of Abstracts International Conference 18th Ružička days TODAY SCIENCE – TOMORROW INDUSTRY
Zagreb : Osijek, 2020. str. 125-125 (poster, međunarodna recenzija, sažetak, znanstveni)
CROSBI ID: 1080035 Za ispravke kontaktirajte CROSBI podršku putem web obrasca
Naslov
Implementation of Molecular Modeling And
Molecular Docking For Study of Phenolic
Compounds Medicinal Significance
Autori
Amić, Ana ; Marković, Zoran ; Dimitrić Marković, Jasmina ; Jeremić, Svetlana ; Stanojević- Pirković, Marijana
Vrsta, podvrsta i kategorija rada
Sažeci sa skupova, sažetak, znanstveni
Izvornik
Book of Abstracts International Conference 18th Ružička days TODAY SCIENCE – TOMORROW INDUSTRY
/ - Zagreb : Osijek, 2020, 125-125
ISBN
978-953-6894-75-8
Skup
18. Ružičkini dani "Danas znanost - sutra industrija"
Mjesto i datum
Vukovar, Hrvatska, 16.09.2020. - 18.09.2020
Vrsta sudjelovanja
Poster
Vrsta recenzije
Međunarodna recenzija
Ključne riječi
phenolic compounds ; HAT ; SET-PT ; SPLET ; docking
Sažetak
Oxidative stress is a condition caused by excess free radicals that leads to the development of various chronic and aging- associated diseases. Phenolic compounds as potent antioxidants have an important role in removing excess free radicals and terminating oxidative stress. These compounds can also inhibit various enzymes and by doing so have an important role in anti-inflammatory and anticancer therapy. In our work, molecular modelling was used to study free radical scavenging mechanisms of selected phenolic compounds (hydrogen atom transfer (HAT), single-electron transfer followed by proton transfer (SET-PT) and sequential proton loss electron transfer (SPLET)), while molecular docking was used to study inhibition of cyclooxygenase-2 and multidrug resistance protein 1. Radical scavenging mechanisms were studied by using DFT as implemented in Gaussian 09 (M06-2X/6-311++G(d, p)/SMD). Our results show HAT and SPLET as thermodynamically probable and competitive processes, while Gibbs free energy change indicates selected compounds as potent scavengers. Docking analysis was performed by using the AutoDock 4.2 program package. Free energy of binding and inhibition constant were estimated. Obtained results suggest that investigated compounds are potential inhibitors of studied proteins, meaning they could be responsible for some health benefits associated with regular intake of (poly)phenol-rich diet.
Izvorni jezik
Engleski
Znanstvena područja
Kemija
