TY  - CONF
AU  - Suručić, Ljiljana
AU  - Tadić, Tamara
AU  - Nastasović, Aleksandra
AU  - Marković, Bojana
AU  - Sandić, Zvjezdana
AU  - Onjia, Antonije
AU  - Janjić, Goran
PY  - 2021
UR  - http://TechnoRep.tmf.bg.ac.rs/handle/123456789/7037
AB  - Statistička analiza podataka dobijenih iz kristalnih struktura, ekstrahovanih iz Kembričke baze
strukturnih podataka (eng. CSD), pokazala je da atomi S i Se u nepolarnom okruženju pokazuju
sličnu tendenciju ka pojedinim tipovima interakcija [1]. Najbrojnije su strukture sa C-H…S i CH…Se interakcijama (~ 80%), dok su Se…Se i S …S interakcije druge po zastupljenosti (~ 5%).
Kada se S ili Se nalaze u polarnom okruženju (u neposrednoj blizini imaju O-H ili N-H grupu)
raspodela pojedinih tipova interakcija je nešto drugačija. Statistička analiza interakcija S i Se
(kriterijumi: d < 4.0Å (za S) d < 4.5Å (za Se), Slika) pokazala je da su najbrojnije interakcije sa H
atomom (u oba slučaja oko 47%), dok su interakcije koje uključuju C atome (interakcije sa
nepolarnim grupama) druge po zastupljenosti. Interakcije sa nepolarnim C-H grupama su nešto
zastupljenije kod Se (30%) nego kod S atoma (21%), dok su interakcije sa polarnim O-H i N-H
grupama manje brojne kod Se (ukupno 10%) nego kod S atoma (ukupno 16%). Neočekivano,
simultane interakcije X atoma sa S/Se atomom i polarnom O-H/N-H grupom (H…X<3.5 Å) su
zastupljene u udelu od samo 20% (Slika).
Rezultati doking studije sugerišu da bi PBISe (Se jedinjenje) moglo biti bolji inhibitor iNOS
(inducibilne azot-monoksid sintaze) nego njegov S derivat (PBIT). Sve orijentacije PBISe su
grupisane na istom mestu (aktivno mesto, Slika) što dovodi do mnogo bolje efikasnosti ovog
molekula u odnosu na PBIT, za kojeg su nađena tri mesta vezivanja (Slika). Ovo se slaže sa
eksperimentalnim rezultatima koji ukazuju na to da PBISe ubija ćelije melanoma više od 10 puta
efikasnije od drugog iNOS inhibitora (PBIT).
AB  - Statistical analysis of data from crystal structures, extracted from Cambridge Structural Database(CSD) have shown that S and Se atoms in nonpolar environment display similar tendencytoward specified type interactions [1]. The most numerous are structures with C−H···Se andC−H···S interactions (~80%), while structures with Se···Se and S···S interactions (~5%) are notablyless numerous (second type of interactions). When S or Se atoms is in a polar environment(there is OH or NH grous in the vicinity), the distribution of certain types of interactions is slightlydifferent. Statistical analysis of S and Se interactions (criteria: d < 4.0 Å (for S) d < 4.5 Å (for Se),Figure) showed the most numerous interactions with the H atom (in both cases about 47%), whileinteractions involving C atoms (interactions with non-polar groups) are second in prevalence.Interactions with non-polar C-H groups are slightly more numerous for Se (30%) than for S atom(21%), while interactions with polar O-H and N-H groups are less numerous for Se (10% in total)than in case of S atom (16% in total). Unexpectedly, the simultaneous interactions of X atom withthe S/Se atom and the polar OH/N-H group (H…X<3.5 Å) are only present in an amount of about20%.Results from docking study suggested that PBISe (Se compound) could be beter inhibitor ofiNOS (inducible nitric oxide synthase) than its S derivative (PBIT). All orientations of PBISe areclustered at the same site (active site, Figure) leading to much better efficiency of this moleculecompared to PBIT, where three binding sites can be observed (Figure). This is in strong agreementwith experimental results pointing that PBISe kills melanoma cells >10−fold more effectively thanother iNOS inhibitors (PBIT).
PB  - Beograd : Srpsko kristalografsko društvo
C3  - Izvodi radova / XXVII konferencija Srpskog kristalografskog društva, Kragujevac, 2021
T1  - Zamena sumpora selenom. Efekat polarnih grupa iz okruženja
T1  - Substitution of sulfur by selenium. Effect of polar groups from the environmental
EP  - 45
SP  - 44
UR  - https://hdl.handle.net/21.15107/rcub_technorep_7037
ER  - 

@conference{
author = "Suručić, Ljiljana and Tadić, Tamara and Nastasović, Aleksandra and Marković, Bojana and Sandić, Zvjezdana and Onjia, Antonije and Janjić, Goran",
year = "2021",
abstract = "Statistička analiza podataka dobijenih iz kristalnih struktura, ekstrahovanih iz Kembričke baze
strukturnih podataka (eng. CSD), pokazala je da atomi S i Se u nepolarnom okruženju pokazuju
sličnu tendenciju ka pojedinim tipovima interakcija [1]. Najbrojnije su strukture sa C-H…S i CH…Se interakcijama (~ 80%), dok su Se…Se i S …S interakcije druge po zastupljenosti (~ 5%).
Kada se S ili Se nalaze u polarnom okruženju (u neposrednoj blizini imaju O-H ili N-H grupu)
raspodela pojedinih tipova interakcija je nešto drugačija. Statistička analiza interakcija S i Se
(kriterijumi: d < 4.0Å (za S) d < 4.5Å (za Se), Slika) pokazala je da su najbrojnije interakcije sa H
atomom (u oba slučaja oko 47%), dok su interakcije koje uključuju C atome (interakcije sa
nepolarnim grupama) druge po zastupljenosti. Interakcije sa nepolarnim C-H grupama su nešto
zastupljenije kod Se (30%) nego kod S atoma (21%), dok su interakcije sa polarnim O-H i N-H
grupama manje brojne kod Se (ukupno 10%) nego kod S atoma (ukupno 16%). Neočekivano,
simultane interakcije X atoma sa S/Se atomom i polarnom O-H/N-H grupom (H…X<3.5 Å) su
zastupljene u udelu od samo 20% (Slika).
Rezultati doking studije sugerišu da bi PBISe (Se jedinjenje) moglo biti bolji inhibitor iNOS
(inducibilne azot-monoksid sintaze) nego njegov S derivat (PBIT). Sve orijentacije PBISe su
grupisane na istom mestu (aktivno mesto, Slika) što dovodi do mnogo bolje efikasnosti ovog
molekula u odnosu na PBIT, za kojeg su nađena tri mesta vezivanja (Slika). Ovo se slaže sa
eksperimentalnim rezultatima koji ukazuju na to da PBISe ubija ćelije melanoma više od 10 puta
efikasnije od drugog iNOS inhibitora (PBIT)., Statistical analysis of data from crystal structures, extracted from Cambridge Structural Database(CSD) have shown that S and Se atoms in nonpolar environment display similar tendencytoward specified type interactions [1]. The most numerous are structures with C−H···Se andC−H···S interactions (~80%), while structures with Se···Se and S···S interactions (~5%) are notablyless numerous (second type of interactions). When S or Se atoms is in a polar environment(there is OH or NH grous in the vicinity), the distribution of certain types of interactions is slightlydifferent. Statistical analysis of S and Se interactions (criteria: d < 4.0 Å (for S) d < 4.5 Å (for Se),Figure) showed the most numerous interactions with the H atom (in both cases about 47%), whileinteractions involving C atoms (interactions with non-polar groups) are second in prevalence.Interactions with non-polar C-H groups are slightly more numerous for Se (30%) than for S atom(21%), while interactions with polar O-H and N-H groups are less numerous for Se (10% in total)than in case of S atom (16% in total). Unexpectedly, the simultaneous interactions of X atom withthe S/Se atom and the polar OH/N-H group (H…X<3.5 Å) are only present in an amount of about20%.Results from docking study suggested that PBISe (Se compound) could be beter inhibitor ofiNOS (inducible nitric oxide synthase) than its S derivative (PBIT). All orientations of PBISe areclustered at the same site (active site, Figure) leading to much better efficiency of this moleculecompared to PBIT, where three binding sites can be observed (Figure). This is in strong agreementwith experimental results pointing that PBISe kills melanoma cells >10−fold more effectively thanother iNOS inhibitors (PBIT).",
publisher = "Beograd : Srpsko kristalografsko društvo",
journal = "Izvodi radova / XXVII konferencija Srpskog kristalografskog društva, Kragujevac, 2021",
title = "Zamena sumpora selenom. Efekat polarnih grupa iz okruženja, Substitution of sulfur by selenium. Effect of polar groups from the environmental",
pages = "45-44",
url = "https://hdl.handle.net/21.15107/rcub_technorep_7037"
}

Suručić, L., Tadić, T., Nastasović, A., Marković, B., Sandić, Z., Onjia, A.,& Janjić, G.. (2021). Zamena sumpora selenom. Efekat polarnih grupa iz okruženja. in Izvodi radova / XXVII konferencija Srpskog kristalografskog društva, Kragujevac, 2021
Beograd : Srpsko kristalografsko društvo., 44-45.
https://hdl.handle.net/21.15107/rcub_technorep_7037

Suručić L, Tadić T, Nastasović A, Marković B, Sandić Z, Onjia A, Janjić G. Zamena sumpora selenom. Efekat polarnih grupa iz okruženja. in Izvodi radova / XXVII konferencija Srpskog kristalografskog društva, Kragujevac, 2021. 2021;:44-45.
https://hdl.handle.net/21.15107/rcub_technorep_7037 .

Suručić, Ljiljana, Tadić, Tamara, Nastasović, Aleksandra, Marković, Bojana, Sandić, Zvjezdana, Onjia, Antonije, Janjić, Goran, "Zamena sumpora selenom. Efekat polarnih grupa iz okruženja" in Izvodi radova / XXVII konferencija Srpskog kristalografskog društva, Kragujevac, 2021 (2021):44-45,
https://hdl.handle.net/21.15107/rcub_technorep_7037 .

TY  - CHAP
AU  - Nastasović, Aleksandra B.
AU  - Jakovljević, Dragica
AU  - Sandić, Zvjezdana
AU  - Đorđević, Dragana
AU  - Suručić, Ljiljana
AU  - Kljajević, Sladjana
AU  - Marković, Jelena
AU  - Onjia, Antonije
PY  - 2007
UR  - http://TechnoRep.tmf.bg.ac.rs/handle/123456789/6550
AB  - Four samples of macroporous crossliaked poly(glycidyl methacry late-co-ethy lene glycol dimethacrylate), poly(GMA-co-EGDMA), were synthesized by suspension copolymerization and functionalized by ring-opening reaction of the pendant epoxy groups wich etylone dramine and diethylene tiamine. Initial poly(GMA-co-EGDMA), as well as amino-functionalized samples poly(GMA-co-EGDMA)-en and poly(GMA-co-EGDMA)-deta, were characterized by FT-IR spectroscopy and elemental analysis. The sorption of Cu(lI) ions under static conditions on amino-functionalized samples was very rapid, with t1/2 value (time required to reach 50%6 of the total sorption capacity) beyond 1 min. The uptake of Ag(I) and Ni(II) ions on poly(GMA-co-EGDMA)-deta was also rather fast, with Lug of'1 and 2 minutes, respectively. Macroporous crosslinked poly (GMA-co-EGDMA)-deta showed considerably lower affinity for Co(II) ions, with t1/2 value of 13.8 min. The maximum sorption capacities of poly (GMA-co-EGDMA)-deta under non-competitive conditions at pH 5 were 2.41 mmol/g for Cu(II), 1.88 mmol/g for Co(II). 1.81 mmol/g for Ni(II) and 0.80 mmol/g for Cd(II) ions. The selectivity of poly(GMA-co-EGDMA)-deta towards Cu(II), Co(II), Cd(II) and Ni(II) investigated under competitive conditions was pH dependent. While at pH = I poly(GMA-co-EGDMA)-deta showed somewhat higher uptake for Cd(II) over other ions, at pH 5 the selectivity for Cu(II) over Ni(II) and Co(II) was 4 : 1, and over Cd(II) was 1.6 : 1. The uptakes of N(II) and Co(II) ions stayed almost the same in the whole pH range, i.e. around 0.20 mmol/g. The two parameters mass transter Thomas model was found to be suitable for describing data obtained from the column experiments carried out with single-component Cu(ll) solution and multi-component Cu(II), NI(II), Co(II) and Cd(II) solution. The possibility ol metal recovery and repeated use of the chelating copolymer was tested in several sorption/desorption cycles. Regeneration experiments performed with 0,1 and 1 M H2SO4, showed Cu(II) capacity loss of 50 % in first sorption/desorption cycle. The sorption capacity increased when additional neutralization with 0.1 and I M NaOH was performed after each sorption/desorption cycle.
PB  - Nova Science Publishers
T2  - Reactive and Functional Polymers Research Advances
T1  - Amino-functionalized glycidyl methacrylate based macroporous copolymers as metal ion sorbents
EP  - 112
IS  - 2
SP  - 79
UR  - https://hdl.handle.net/21.15107/rcub_technorep_6550
ER  - 

@inbook{
author = "Nastasović, Aleksandra B. and Jakovljević, Dragica and Sandić, Zvjezdana and Đorđević, Dragana and Suručić, Ljiljana and Kljajević, Sladjana and Marković, Jelena and Onjia, Antonije",
year = "2007",
abstract = "Four samples of macroporous crossliaked poly(glycidyl methacry late-co-ethy lene glycol dimethacrylate), poly(GMA-co-EGDMA), were synthesized by suspension copolymerization and functionalized by ring-opening reaction of the pendant epoxy groups wich etylone dramine and diethylene tiamine. Initial poly(GMA-co-EGDMA), as well as amino-functionalized samples poly(GMA-co-EGDMA)-en and poly(GMA-co-EGDMA)-deta, were characterized by FT-IR spectroscopy and elemental analysis. The sorption of Cu(lI) ions under static conditions on amino-functionalized samples was very rapid, with t1/2 value (time required to reach 50%6 of the total sorption capacity) beyond 1 min. The uptake of Ag(I) and Ni(II) ions on poly(GMA-co-EGDMA)-deta was also rather fast, with Lug of'1 and 2 minutes, respectively. Macroporous crosslinked poly (GMA-co-EGDMA)-deta showed considerably lower affinity for Co(II) ions, with t1/2 value of 13.8 min. The maximum sorption capacities of poly (GMA-co-EGDMA)-deta under non-competitive conditions at pH 5 were 2.41 mmol/g for Cu(II), 1.88 mmol/g for Co(II). 1.81 mmol/g for Ni(II) and 0.80 mmol/g for Cd(II) ions. The selectivity of poly(GMA-co-EGDMA)-deta towards Cu(II), Co(II), Cd(II) and Ni(II) investigated under competitive conditions was pH dependent. While at pH = I poly(GMA-co-EGDMA)-deta showed somewhat higher uptake for Cd(II) over other ions, at pH 5 the selectivity for Cu(II) over Ni(II) and Co(II) was 4 : 1, and over Cd(II) was 1.6 : 1. The uptakes of N(II) and Co(II) ions stayed almost the same in the whole pH range, i.e. around 0.20 mmol/g. The two parameters mass transter Thomas model was found to be suitable for describing data obtained from the column experiments carried out with single-component Cu(ll) solution and multi-component Cu(II), NI(II), Co(II) and Cd(II) solution. The possibility ol metal recovery and repeated use of the chelating copolymer was tested in several sorption/desorption cycles. Regeneration experiments performed with 0,1 and 1 M H2SO4, showed Cu(II) capacity loss of 50 % in first sorption/desorption cycle. The sorption capacity increased when additional neutralization with 0.1 and I M NaOH was performed after each sorption/desorption cycle.",
publisher = "Nova Science Publishers",
journal = "Reactive and Functional Polymers Research Advances",
booktitle = "Amino-functionalized glycidyl methacrylate based macroporous copolymers as metal ion sorbents",
pages = "112-79",
number = "2",
url = "https://hdl.handle.net/21.15107/rcub_technorep_6550"
}

Nastasović, A. B., Jakovljević, D., Sandić, Z., Đorđević, D., Suručić, L., Kljajević, S., Marković, J.,& Onjia, A.. (2007). Amino-functionalized glycidyl methacrylate based macroporous copolymers as metal ion sorbents. in Reactive and Functional Polymers Research Advances
Nova Science Publishers.(2), 79-112.
https://hdl.handle.net/21.15107/rcub_technorep_6550

Nastasović AB, Jakovljević D, Sandić Z, Đorđević D, Suručić L, Kljajević S, Marković J, Onjia A. Amino-functionalized glycidyl methacrylate based macroporous copolymers as metal ion sorbents. in Reactive and Functional Polymers Research Advances. 2007;(2):79-112.
https://hdl.handle.net/21.15107/rcub_technorep_6550 .

Nastasović, Aleksandra B., Jakovljević, Dragica, Sandić, Zvjezdana, Đorđević, Dragana, Suručić, Ljiljana, Kljajević, Sladjana, Marković, Jelena, Onjia, Antonije, "Amino-functionalized glycidyl methacrylate based macroporous copolymers as metal ion sorbents" in Reactive and Functional Polymers Research Advances, no. 2 (2007):79-112,
https://hdl.handle.net/21.15107/rcub_technorep_6550 .