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Silver-based monomer and coordination polymer with organic thiocyanate ligand: Structural, computational and antiproliferative activity study

Authorized Users Only
2019
Authors
Filipović, Nenad R.
Ristić, Predrag
Janjić, Goran
Klisurić, Olivera
Puerta, Adrián
Padrón, José M.
Donnard, Morgan
Gulea, Mihaela
Todorović, Tamara R.
Article (Published version)
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Abstract
The first complexes of 2-pyridylthiocyanate (L) and silver nitrate (1) and perchlorate (2) were prepared and characterized by a single crystal X-ray analysis. The common structural motif of both 1 and 2 is coordination of two L molecules via pyridine nitrogen atom to Ag(I). In order to properly describe the nature of coordinative bonds in 1 and 2, as well as crystal packings in respective structures, a Quantum Theory of Atoms in Molecule topological analysis was performed. Coordinated nitrate ion provides more electron density to Ag(I) in comparison to perchlorate ion. Additional electron density in the case of 2 was provided by the coordination of third L molecule via thiocyanate nitrogen atom resulting in a 1D polymeric structure. Detailed computational analysis of intermolecular interactions, as well analysis of interactions between pyridine ring and –SCN group was performed. Antiproliferative activity of monomeric compound 1 was found to be better than of cisplatin on thre...e out of four studied human cancer cell lines. Docking studies indicate intercalation as a major binding mode of 1 to DNA, while human serum albumin was revealed as possible carrier for distribution of 1 in the blood stream.

Keywords:
Silver Organic thiocyanates / Coordination polymers / Antiproliferative activity / Docking / program / database / drug / binding / complexes / recognition / sequence / dna / crystal-structures
Source:
Polyhedron, 2019, 173, 114132-
Publisher:
  • England : Elsevier
Funding / projects:
  • Directed synthesis, structure and properties of multifunctional materials (RS-172057)
  • Spanish Government for financial support through project PGC2018-094503-B-C22 (MCIU/AEI/FEDER, UE).

DOI: 10.1016/j.poly.2019.114132

ISSN: 02775387

WoS: 000499768700039

Scopus: 2-s2.0-85072584514
[ Google Scholar ]
3
2
URI
https://cer.ihtm.bg.ac.rs/handle/123456789/3315
Collections
  • Radovi istraživača / Researchers' publications
Institution/Community
IHTM
TY  - JOUR
AU  - Filipović, Nenad R.
AU  - Ristić, Predrag
AU  - Janjić, Goran
AU  - Klisurić, Olivera
AU  - Puerta, Adrián
AU  - Padrón, José M.
AU  - Donnard, Morgan
AU  - Gulea, Mihaela
AU  - Todorović, Tamara R.
PY  - 2019
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/3315
AB  - The first complexes of 2-pyridylthiocyanate (L) and silver nitrate (1) and perchlorate (2) were prepared
and characterized by a single crystal X-ray analysis. The common structural motif of both 1 and 2 is coordination
of two L molecules via pyridine nitrogen atom to Ag(I). In order to properly describe the nature
of coordinative bonds in 1 and 2, as well as crystal packings in respective structures, a Quantum Theory of
Atoms in Molecule topological analysis was performed. Coordinated nitrate ion provides more electron
density to Ag(I) in comparison to perchlorate ion. Additional electron density in the case of 2 was provided
by the coordination of third L molecule via thiocyanate nitrogen atom resulting in a 1D polymeric
structure. Detailed computational analysis of intermolecular interactions, as well analysis of interactions
between pyridine ring and –SCN group was performed. Antiproliferative activity of monomeric compound
1 was found to be better than of cisplatin on three out of four studied human cancer cell lines.
Docking studies indicate intercalation as a major binding mode of 1 to DNA, while human serum albumin
was revealed as possible carrier for distribution of 1 in the blood stream.
PB  - England : Elsevier
T2  - Polyhedron
T1  - Silver-based monomer and coordination polymer with organic thiocyanate ligand: Structural, computational and antiproliferative activity study
VL  - 173
SP  - 114132
DO  - 10.1016/j.poly.2019.114132
ER  - 
@article{
author = "Filipović, Nenad R. and Ristić, Predrag and Janjić, Goran and Klisurić, Olivera and Puerta, Adrián and Padrón, José M. and Donnard, Morgan and Gulea, Mihaela and Todorović, Tamara R.",
year = "2019",
abstract = "The first complexes of 2-pyridylthiocyanate (L) and silver nitrate (1) and perchlorate (2) were prepared
and characterized by a single crystal X-ray analysis. The common structural motif of both 1 and 2 is coordination
of two L molecules via pyridine nitrogen atom to Ag(I). In order to properly describe the nature
of coordinative bonds in 1 and 2, as well as crystal packings in respective structures, a Quantum Theory of
Atoms in Molecule topological analysis was performed. Coordinated nitrate ion provides more electron
density to Ag(I) in comparison to perchlorate ion. Additional electron density in the case of 2 was provided
by the coordination of third L molecule via thiocyanate nitrogen atom resulting in a 1D polymeric
structure. Detailed computational analysis of intermolecular interactions, as well analysis of interactions
between pyridine ring and –SCN group was performed. Antiproliferative activity of monomeric compound
1 was found to be better than of cisplatin on three out of four studied human cancer cell lines.
Docking studies indicate intercalation as a major binding mode of 1 to DNA, while human serum albumin
was revealed as possible carrier for distribution of 1 in the blood stream.",
publisher = "England : Elsevier",
journal = "Polyhedron",
title = "Silver-based monomer and coordination polymer with organic thiocyanate ligand: Structural, computational and antiproliferative activity study",
volume = "173",
pages = "114132",
doi = "10.1016/j.poly.2019.114132"
}
Filipović, N. R., Ristić, P., Janjić, G., Klisurić, O., Puerta, A., Padrón, J. M., Donnard, M., Gulea, M.,& Todorović, T. R.. (2019). Silver-based monomer and coordination polymer with organic thiocyanate ligand: Structural, computational and antiproliferative activity study. in Polyhedron
England : Elsevier., 173, 114132.
https://doi.org/10.1016/j.poly.2019.114132
Filipović NR, Ristić P, Janjić G, Klisurić O, Puerta A, Padrón JM, Donnard M, Gulea M, Todorović TR. Silver-based monomer and coordination polymer with organic thiocyanate ligand: Structural, computational and antiproliferative activity study. in Polyhedron. 2019;173:114132.
doi:10.1016/j.poly.2019.114132 .
Filipović, Nenad R., Ristić, Predrag, Janjić, Goran, Klisurić, Olivera, Puerta, Adrián, Padrón, José M., Donnard, Morgan, Gulea, Mihaela, Todorović, Tamara R., "Silver-based monomer and coordination polymer with organic thiocyanate ligand: Structural, computational and antiproliferative activity study" in Polyhedron, 173 (2019):114132,
https://doi.org/10.1016/j.poly.2019.114132 . .

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