TY  - CONF
AU  - Jeremić, S
AU  - Djorović, J
AU  - Milenković, D
AU  - Marković, Zoran
AU  - Dimitrić-Marković, Jasmina
PY  - 2014
UR  - http://aspace.agrif.bg.ac.rs/handle/123456789/5575
AB  - Kaempferol, one of the most bioactive plant flavonoids was theoretically (at M05-2X/6-311G(d,p) level of theory) investigated for its ability scavange potentially highly damaging hydroxyl and superoxide anion radicals. Theoretical calculations point to HAT and SPLET mechanisms as operative for kaempferol in all solvents under investigations.
AB  - Teoretski (na M05-2X/6-311G(d,p) nivou teorije) je ispitivana sposobnost kempferola, važnog bioaktivnog biljnog jedinjenja flavonoida, da reaguje sa potencijalno veoma štetnim hidroksi radikalom i superoksid radikal anjonom. Proračuni su pokazali da su HAT i SPLET mogući mehanizmi u svim rastvaračima.
C3  - 19. Savetovanje o biotehnologiji sa međunarodnim učešćem, Čačak, 07.- 08. 03. 2014.
T1  - Investigation of Antioxidative Mechanisams of Kaempferol with Hydroxyl Radical and Superoxide Radical Anion
T1  - Ispitivanje antioksidativnih mehanizama kempferola sa hidroksi radikalom i superoksid radikal anjonom
UR  - https://hdl.handle.net/21.15107/rcub_agrospace_5575
ER  - 

@conference{
author = "Jeremić, S and Djorović, J and Milenković, D and Marković, Zoran and Dimitrić-Marković, Jasmina",
year = "2014",
abstract = "Kaempferol, one of the most bioactive plant flavonoids was theoretically (at M05-2X/6-311G(d,p) level of theory) investigated for its ability scavange potentially highly damaging hydroxyl and superoxide anion radicals. Theoretical calculations point to HAT and SPLET mechanisms as operative for kaempferol in all solvents under investigations., Teoretski (na M05-2X/6-311G(d,p) nivou teorije) je ispitivana sposobnost kempferola, važnog bioaktivnog biljnog jedinjenja flavonoida, da reaguje sa potencijalno veoma štetnim hidroksi radikalom i superoksid radikal anjonom. Proračuni su pokazali da su HAT i SPLET mogući mehanizmi u svim rastvaračima.",
journal = "19. Savetovanje o biotehnologiji sa međunarodnim učešćem, Čačak, 07.- 08. 03. 2014.",
title = "Investigation of Antioxidative Mechanisams of Kaempferol with Hydroxyl Radical and Superoxide Radical Anion, Ispitivanje antioksidativnih mehanizama kempferola sa hidroksi radikalom i superoksid radikal anjonom",
url = "https://hdl.handle.net/21.15107/rcub_agrospace_5575"
}

Jeremić, S., Djorović, J., Milenković, D., Marković, Z.,& Dimitrić-Marković, J.. (2014). Investigation of Antioxidative Mechanisams of Kaempferol with Hydroxyl Radical and Superoxide Radical Anion. in 19. Savetovanje o biotehnologiji sa međunarodnim učešćem, Čačak, 07.- 08. 03. 2014..
https://hdl.handle.net/21.15107/rcub_agrospace_5575

Jeremić S, Djorović J, Milenković D, Marković Z, Dimitrić-Marković J. Investigation of Antioxidative Mechanisams of Kaempferol with Hydroxyl Radical and Superoxide Radical Anion. in 19. Savetovanje o biotehnologiji sa međunarodnim učešćem, Čačak, 07.- 08. 03. 2014.. 2014;.
https://hdl.handle.net/21.15107/rcub_agrospace_5575 .

Jeremić, S, Djorović, J, Milenković, D, Marković, Zoran, Dimitrić-Marković, Jasmina, "Investigation of Antioxidative Mechanisams of Kaempferol with Hydroxyl Radical and Superoxide Radical Anion" in 19. Savetovanje o biotehnologiji sa međunarodnim učešćem, Čačak, 07.- 08. 03. 2014. (2014),
https://hdl.handle.net/21.15107/rcub_agrospace_5575 .

TY  - CONF
AU  - Marković, Zoran
AU  - Milenković, D
AU  - Djorović, J
AU  - Jeremić, S
PY  - 2014
UR  - http://aspace.agrif.bg.ac.rs/handle/123456789/5567
AB  - Density functional theory calculations were performed to evaluate the antioxidant activity of alizarin red S molecule. The conformational behavior of molecule were analysed at the M06-2X/6-311++G(d,p) method. The most stable conformer of alizarin red S has two IHBs. The expected antioxidant activity of alizarin red S was justified from ionization potential (IPs) and homolytic O-H bond dissociation enthalpy (BDEs) values. Heterolytic O-H bond cleavages (proton dissociation enthalpies, PDEs) were also computed. Calculated IP, BDE, and PA values suggested that one-step H atom transfer (HAT), rather than SPLET or SET-PT, would be the most favored mechanism for explaining the antioxidant activity of alizarin red S in gas phase. In aqueous solution all of three mechanisms were competitive.
AB  - Upotrebom DFT metode vršena su izračunavanja u cilju određivanja antioksidativne aktivnosti alizarina red S. Konformaciona priroda molekula analizirana ispitana je primenom M06-2X/6-311++G(d,p) metoda. Najstabilniji konformer alizarina red S ima dve unutrašnje vodonične veze. Očekivana antioksidativna aktivnost alizarina red S određena je izračunavanjem vrednosti jonizacionih potencijala (IP) i i vrednosti entalpija homolitičkog raskidanja O-H veza (BDE). Vrednosti entalpije heterolitičkog raskidanja O-H veza (entalpije disocijacije protona, PDE), su takođe izračunate. Izračunate IP, BDE i PA vrednosti ukazuju na to da je jednostepeni transfer H-atoma (HAT), pre nego SPLET ili SET-PT mehanizam, favorizovan u pogledu antioksidativne aktivnosti alizarina red S u gasnoj fazi. U vodenom rastvoru, sva tri mehanizma su konkurentna.
C3  - 19. Savetovanje o biotehnologiji sa međunarodnim učešćem, Čačak, 07.- 08. 03. 2014.
T1  - DFT Investigations of Antioxidant Activity of Alizarin Red S
T1  - DFT ispitivanje antioksidativne aktivnosti alizarina Red S
UR  - https://hdl.handle.net/21.15107/rcub_agrospace_5567
ER  - 

@conference{
author = "Marković, Zoran and Milenković, D and Djorović, J and Jeremić, S",
year = "2014",
abstract = "Density functional theory calculations were performed to evaluate the antioxidant activity of alizarin red S molecule. The conformational behavior of molecule were analysed at the M06-2X/6-311++G(d,p) method. The most stable conformer of alizarin red S has two IHBs. The expected antioxidant activity of alizarin red S was justified from ionization potential (IPs) and homolytic O-H bond dissociation enthalpy (BDEs) values. Heterolytic O-H bond cleavages (proton dissociation enthalpies, PDEs) were also computed. Calculated IP, BDE, and PA values suggested that one-step H atom transfer (HAT), rather than SPLET or SET-PT, would be the most favored mechanism for explaining the antioxidant activity of alizarin red S in gas phase. In aqueous solution all of three mechanisms were competitive., Upotrebom DFT metode vršena su izračunavanja u cilju određivanja antioksidativne aktivnosti alizarina red S. Konformaciona priroda molekula analizirana ispitana je primenom M06-2X/6-311++G(d,p) metoda. Najstabilniji konformer alizarina red S ima dve unutrašnje vodonične veze. Očekivana antioksidativna aktivnost alizarina red S određena je izračunavanjem vrednosti jonizacionih potencijala (IP) i i vrednosti entalpija homolitičkog raskidanja O-H veza (BDE). Vrednosti entalpije heterolitičkog raskidanja O-H veza (entalpije disocijacije protona, PDE), su takođe izračunate. Izračunate IP, BDE i PA vrednosti ukazuju na to da je jednostepeni transfer H-atoma (HAT), pre nego SPLET ili SET-PT mehanizam, favorizovan u pogledu antioksidativne aktivnosti alizarina red S u gasnoj fazi. U vodenom rastvoru, sva tri mehanizma su konkurentna.",
journal = "19. Savetovanje o biotehnologiji sa međunarodnim učešćem, Čačak, 07.- 08. 03. 2014.",
title = "DFT Investigations of Antioxidant Activity of Alizarin Red S, DFT ispitivanje antioksidativne aktivnosti alizarina Red S",
url = "https://hdl.handle.net/21.15107/rcub_agrospace_5567"
}

Marković, Z., Milenković, D., Djorović, J.,& Jeremić, S.. (2014). DFT Investigations of Antioxidant Activity of Alizarin Red S. in 19. Savetovanje o biotehnologiji sa međunarodnim učešćem, Čačak, 07.- 08. 03. 2014..
https://hdl.handle.net/21.15107/rcub_agrospace_5567

Marković Z, Milenković D, Djorović J, Jeremić S. DFT Investigations of Antioxidant Activity of Alizarin Red S. in 19. Savetovanje o biotehnologiji sa međunarodnim učešćem, Čačak, 07.- 08. 03. 2014.. 2014;.
https://hdl.handle.net/21.15107/rcub_agrospace_5567 .

Marković, Zoran, Milenković, D, Djorović, J, Jeremić, S, "DFT Investigations of Antioxidant Activity of Alizarin Red S" in 19. Savetovanje o biotehnologiji sa međunarodnim učešćem, Čačak, 07.- 08. 03. 2014. (2014),
https://hdl.handle.net/21.15107/rcub_agrospace_5567 .

TY  - CONF
AU  - Djorović, J
AU  - Marković, Zoran
AU  - Jeremić, S
AU  - Milenković, D
PY  - 2014
UR  - http://aspace.agrif.bg.ac.rs/handle/123456789/5564
AB  - In this paper are investigated the ΔHBDE, ΔHIP, and ΔHPA values of the corresponding reactions in the solvents of different polarity (water and pentylethanoate). An approach based on the enthalpies of the reactions related to the HAT, SPLET, and SET-PT mechanisms of gallic acid with some radicals (•OO-, •OH, and CH3OO•) is applied. The results show that thermodynamically favored mechanism depends on the polarity of reaction media and properties of free radical reactive species.
AB  - U ovom radu su ispitivane ΔHBDE, ΔHIP, i ΔHPA vrednosti odgovarajućih reakcija u rastvaračima različite (voda i pentiletanoat). Primenjen je pristup zasnovan na entalpijama reakcija povezanih sa HAT, SPLET, i SET-PT mehanizmima galne kiseline sa određenim radikalima (•OO-, •OH, i CH3OO•). Rezultati pokazuju da termodinamički favorizovan mehanizam zavisi od polarnosti rastvarača u kome se reakcija odvija i osobina slobodno radikalske vrste koja reaguje.
C3  - 19. Savetovanje o biotehnologiji sa međunarodnim učešćem, Čačak, 07.- 08. 03. 2014.
T1  - Investigation of Reaction of Gallic Acid with Superoxide Radical Anion, Hydroxyl Radical and Methyl Peroxy Radical
T1  - Ispitivanje reakcije galne kiseline sa superoksid radikalom, hidroksilnim radikalom i metilperoksidnim radikalom
UR  - https://hdl.handle.net/21.15107/rcub_agrospace_5564
ER  - 

@conference{
author = "Djorović, J and Marković, Zoran and Jeremić, S and Milenković, D",
year = "2014",
abstract = "In this paper are investigated the ΔHBDE, ΔHIP, and ΔHPA values of the corresponding reactions in the solvents of different polarity (water and pentylethanoate). An approach based on the enthalpies of the reactions related to the HAT, SPLET, and SET-PT mechanisms of gallic acid with some radicals (•OO-, •OH, and CH3OO•) is applied. The results show that thermodynamically favored mechanism depends on the polarity of reaction media and properties of free radical reactive species., U ovom radu su ispitivane ΔHBDE, ΔHIP, i ΔHPA vrednosti odgovarajućih reakcija u rastvaračima različite (voda i pentiletanoat). Primenjen je pristup zasnovan na entalpijama reakcija povezanih sa HAT, SPLET, i SET-PT mehanizmima galne kiseline sa određenim radikalima (•OO-, •OH, i CH3OO•). Rezultati pokazuju da termodinamički favorizovan mehanizam zavisi od polarnosti rastvarača u kome se reakcija odvija i osobina slobodno radikalske vrste koja reaguje.",
journal = "19. Savetovanje o biotehnologiji sa međunarodnim učešćem, Čačak, 07.- 08. 03. 2014.",
title = "Investigation of Reaction of Gallic Acid with Superoxide Radical Anion, Hydroxyl Radical and Methyl Peroxy Radical, Ispitivanje reakcije galne kiseline sa superoksid radikalom, hidroksilnim radikalom i metilperoksidnim radikalom",
url = "https://hdl.handle.net/21.15107/rcub_agrospace_5564"
}

Djorović, J., Marković, Z., Jeremić, S.,& Milenković, D.. (2014). Investigation of Reaction of Gallic Acid with Superoxide Radical Anion, Hydroxyl Radical and Methyl Peroxy Radical. in 19. Savetovanje o biotehnologiji sa međunarodnim učešćem, Čačak, 07.- 08. 03. 2014..
https://hdl.handle.net/21.15107/rcub_agrospace_5564

Djorović J, Marković Z, Jeremić S, Milenković D. Investigation of Reaction of Gallic Acid with Superoxide Radical Anion, Hydroxyl Radical and Methyl Peroxy Radical. in 19. Savetovanje o biotehnologiji sa međunarodnim učešćem, Čačak, 07.- 08. 03. 2014.. 2014;.
https://hdl.handle.net/21.15107/rcub_agrospace_5564 .

Djorović, J, Marković, Zoran, Jeremić, S, Milenković, D, "Investigation of Reaction of Gallic Acid with Superoxide Radical Anion, Hydroxyl Radical and Methyl Peroxy Radical" in 19. Savetovanje o biotehnologiji sa međunarodnim učešćem, Čačak, 07.- 08. 03. 2014. (2014),
https://hdl.handle.net/21.15107/rcub_agrospace_5564 .

TY  - CONF
AU  - Jeremić, S
AU  - Marković, Zoran
AU  - Milenković, D
AU  - Djorović, J
AU  - Jovanović, G
PY  - 2014
UR  - http://aspace.agrif.bg.ac.rs/handle/123456789/5560
AB  - In this paper antioxidative mechanisms HAT, SPLET and SET-PT of the carboxylate anion of gallic acid (GA¯) with different radicals (OO−, OH, and CH3OO) were investigated. For this reason were examined ΔHBDE, ΔHIP and ΔHPA values of the corresponding reactions in water and pentyl ethanoate as solvents. For this purpose the M052X/6-311++G(d,p) theoretical models was applied. It was found that SET-PT is not favorable reaction path for all anions of GA (GA¯) in both solvents. On the other hand, HAT and SPLET mechanisms are competitive in all cases. Which of mentioned reaction path is predominant depends on the properties of anions, radicals and solvents.
AB  - U ovom radu su ispitani HAT, SPLET i SET-PT mehanizmi antioksidativnog delovanja karboksilatnog anjona galne kiseline (GA¯) sa različitim radikalima (OO−, OH i CH3OO). U tom cilju ispitane su ΔHBDE, ΔHIP i ΔHPA vrednosti odgovarajućih reakcija u vodi i pentiletanoatu kao rastvaračima. Za to je korišćen M052X/6- 311++G(d,p) teorijski model. Nađeno je da SET-PT mehanizam nije povoljan reakcioni put niti za jedan anjon galne kiseline (GA¯) u oba rastvarača. S druge strane, HAT i SPLET mehanizmi su konkurentni u svim slučajevima. Koji od reakcionih puteva je predominantan zavisi od osobina anjona, radikala i rastvarača.
C3  - 19. Savetovanje o biotehnologiji sa međunarodnim učešćem, Čačak, 07.- 08. 03. 2014.
T1  - Scavening Potency of Anion of Gallic Acid with Different Radicals
T1  - Antioksidativni potencijal anjona galne kiseline u reakciji sa različitim radikalima
UR  - https://hdl.handle.net/21.15107/rcub_agrospace_5560
ER  - 

@conference{
author = "Jeremić, S and Marković, Zoran and Milenković, D and Djorović, J and Jovanović, G",
year = "2014",
abstract = "In this paper antioxidative mechanisms HAT, SPLET and SET-PT of the carboxylate anion of gallic acid (GA¯) with different radicals (OO−, OH, and CH3OO) were investigated. For this reason were examined ΔHBDE, ΔHIP and ΔHPA values of the corresponding reactions in water and pentyl ethanoate as solvents. For this purpose the M052X/6-311++G(d,p) theoretical models was applied. It was found that SET-PT is not favorable reaction path for all anions of GA (GA¯) in both solvents. On the other hand, HAT and SPLET mechanisms are competitive in all cases. Which of mentioned reaction path is predominant depends on the properties of anions, radicals and solvents., U ovom radu su ispitani HAT, SPLET i SET-PT mehanizmi antioksidativnog delovanja karboksilatnog anjona galne kiseline (GA¯) sa različitim radikalima (OO−, OH i CH3OO). U tom cilju ispitane su ΔHBDE, ΔHIP i ΔHPA vrednosti odgovarajućih reakcija u vodi i pentiletanoatu kao rastvaračima. Za to je korišćen M052X/6- 311++G(d,p) teorijski model. Nađeno je da SET-PT mehanizam nije povoljan reakcioni put niti za jedan anjon galne kiseline (GA¯) u oba rastvarača. S druge strane, HAT i SPLET mehanizmi su konkurentni u svim slučajevima. Koji od reakcionih puteva je predominantan zavisi od osobina anjona, radikala i rastvarača.",
journal = "19. Savetovanje o biotehnologiji sa međunarodnim učešćem, Čačak, 07.- 08. 03. 2014.",
title = "Scavening Potency of Anion of Gallic Acid with Different Radicals, Antioksidativni potencijal anjona galne kiseline u reakciji sa različitim radikalima",
url = "https://hdl.handle.net/21.15107/rcub_agrospace_5560"
}

Jeremić, S., Marković, Z., Milenković, D., Djorović, J.,& Jovanović, G.. (2014). Scavening Potency of Anion of Gallic Acid with Different Radicals. in 19. Savetovanje o biotehnologiji sa međunarodnim učešćem, Čačak, 07.- 08. 03. 2014..
https://hdl.handle.net/21.15107/rcub_agrospace_5560

Jeremić S, Marković Z, Milenković D, Djorović J, Jovanović G. Scavening Potency of Anion of Gallic Acid with Different Radicals. in 19. Savetovanje o biotehnologiji sa međunarodnim učešćem, Čačak, 07.- 08. 03. 2014.. 2014;.
https://hdl.handle.net/21.15107/rcub_agrospace_5560 .

Jeremić, S, Marković, Zoran, Milenković, D, Djorović, J, Jovanović, G, "Scavening Potency of Anion of Gallic Acid with Different Radicals" in 19. Savetovanje o biotehnologiji sa međunarodnim učešćem, Čačak, 07.- 08. 03. 2014. (2014),
https://hdl.handle.net/21.15107/rcub_agrospace_5560 .