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Implementation of Molecular Modeling And Molecular Docking For Study of Phenolic Compounds Medicinal Significance (CROSBI ID 693971)

Prilog sa skupa u zborniku | sažetak izlaganja sa skupa | međunarodna recenzija

Amić, Ana ; Marković, Zoran ; Dimitrić Marković, Jasmina ; Jeremić, Svetlana ; Stanojević- Pirković, Marijana 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

Podaci o odgovornosti

Amić, Ana ; Marković, Zoran ; Dimitrić Marković, Jasmina ; Jeremić, Svetlana ; Stanojević- Pirković, Marijana

engleski

Implementation of Molecular Modeling And Molecular Docking For Study of Phenolic Compounds Medicinal Significance

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.

phenolic compounds ; HAT ; SET-PT ; SPLET ; docking

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Podaci o prilogu

125-125.

2020.

objavljeno

Podaci o matičnoj publikaciji

Book of Abstracts International Conference 18th Ružička days TODAY SCIENCE – TOMORROW INDUSTRY

Zagreb : Osijek:

978-953-6894-75-8

Podaci o skupu

18. Ružičkini dani "Danas znanost - sutra industrija"

poster

16.09.2020-18.09.2020

Vukovar, Hrvatska

Povezanost rada

Kemija