Supplementary material for the article: Nišavić, M.; Janjić, G. V.; Hozić, A.; Petković, M.; Milčić, M. K.; Vujčić, Z.; Cindrić, M. Positive and Negative Nano-Electrospray Mass Spectrometry of Ruthenated Serum Albumin Supported by Docking Studies: An Integrated Approach towards Defining Metallodrug Binding Sites on Proteins. Metallomics 2018, 10 (4), 587–594. https://doi.org/10.1039/c7mt00330g

Supplementary material for: [https://doi.org/10.1039/c7mt00330g]Related to published version: [http://cherry.chem.bg.ac.rs/handle/123456789/2134]Related to accepted version: [http://cherry.chem.bg.ac.rs/handle/123456789/3243

Supplementary material for the article: Nišavić, M.; Janjić, G. V.; Hozić, A.; Petković, M.; Milčić, M. K.; Vujčić, Z.; Cindrić, M. Positive and Negative Nano-Electrospray Mass Spectrometry of Ruthenated Serum Albumin Supported by Docking Studies: An Integrated Approach towards Defining Metallodrug Binding Sites on Proteins. Metallomics 2018, 10 (4), 587–594. https://doi.org/10.1039/c7mt00330g

Supplementary material for: [https://doi.org/10.1039/c7mt00330g]Related to published version: [http://cherry.chem.bg.ac.rs/handle/123456789/2134]Related to accepted version: [http://cherry.chem.bg.ac.rs/handle/123456789/3243

Positive and negative nano-electrospray mass spectrometry of ruthenated serum albumin supported by docking studies: an integrated approach towards defining metallodrug binding sites on proteins

Binding of three ruthenium(ii) compounds of general formula mer-[Ru(L3)(N-N)X][Y] (where L3 = 4-chloro-2,2:6,2-terpyridine (Cl-tpy); N-N = 1,2-diaminoethane (en), 1,2-diaminocyclohexane (dach) or 2,2-bipyridine (bipy); X = Cl; Y = Cl) to human serum albumin (HSA) has been investigated by nano-LC/nano-ESI MS and docking studies. A bottom-up proteomics approach has been applied for the structural characterization of metallated proteins and the data were analyzed in both the positive and negative ion mode. The negative ion mode was achieved after the post-column addition of an isopropanol solution of formaldehyde that enabled sample ionization at micro-flow rates. The negative ion mode MS has been proved to be beneficial for the analysis of binding sites on ruthenated protein in terms of ion charge reduction and consequent simplification of target sequence identification based on isotopic differences between ruthenated and non-ruthenated peptides. Moreover, the negative ion mode ESI MS shows the advantage of singly charged ion formation and, unlike MALDI MS, it does not cause complete ligand fragmentation, merging the benefits of each method into a single experiment. Six target sequences were identified for the binding of en and dach compounds, and four sequences for the binding of bipy. All compounds have been found to bind histidine and one aspartate residue. Docking studies showed that the identified sequences are the constituents of five distinct binding sites for en and dach, or two sites for the bipy complex. The selection of binding sites seems to be dependent on the chelate ligand and the form of the complex prior or after hydrolysis of the leaving chloride ligand.Peer-reviewed manuscript: [http://cherry.chem.bg.ac.rs/handle/123456789/3243]Supplementary material: [http://cherry.chem.bg.ac.rs/handle/123456789/3244

Novel semicarbazides and ureas of primaquine with bulky aryl or hydroxyalkyl substituents: Synthesis, cytostatic and antioxidative activity

Novel primaquine semicarbazides 7a-l and ureas 9a-g with modified benzhydryl, trityl, phenyl or hydroxyalkyl substituents were prepared and evaluated for cytostatic and antioxidative activities. Two synthetic approaches for preparation of the title semicarbazides were applied, both having certain advantages. In the first approach, the products grew from the semicarbazide side and the primaquine residue entered the molecule the last. In the second approach, semicarbazide grew from the primaquine side. This method was more convenient for synthesis of a series of semicarbazides: various products could be obtained from the same precursor N-(4-((6-methoxyquinolin-8-yl)amino)pentyl)hydrazinecarbox-amide (10). Primaquine ureas 9a-f were prepared from primaquine benzotriazolide 8 and corresponding amines and urea 9g directly from primaquine and 4-chloro-3-(fluoromethyl)phenyl isocyanate. All primaquine semicarbazide derivatives showed either prominent cytostatic activity towards all the tested cell lines (benzhydryl or trityl derivatives 7a-e) or high selectivity towards MCF-7 cells (hydroxyalkyl derivatives 7h-l), with IC50 values in the low micromolar range. The highest selectivity exerted symmetric bisprimaquine derivative 7f, with an IC50 0.2 μM against MCF-7 cells and practically no activity against other seven tested cancer cell lines. Urea derivatives 9a-f were generally less active than their semicarbazide analogues, but still selective towards MCF-7 cells. Urea 9g with the similar structure to cytostatic drug sorafenib, was the most active urea derivative. Semicarbazides 7g and 10 showed the best antioxidative activity as measured by DPPH (64% at 20 min and 90% at 60 min), while urea derivatives 9a-g, especially 9d, and semicarbazides 7a-g with lipophilic substituents exerted better LP antioxidant activity. Both semicarbazides and ureas with methoxy or chloro benzhydryl substituents and high Clog P values showed significant LOX inhibition.publisher: Elsevier articletitle: Novel semicarbazides and ureas of primaquine with bulky aryl or hydroxyalkyl substituents: Synthesis, cytostatic and antioxidative activity journaltitle: European Journal of Medicinal Chemistry articlelink: http://dx.doi.org/10.1016/j.ejmech.2014.09.013 content_type: article copyright: Copyright © 2014 Elsevier Masson SAS. All rights reserved.status: publishe

Notable Radiophysicists and Radiochemists in Croatia by 1945

U ovome preglednom radu dan je uvid u život i rad doajena znanosti o zračenju i zaštite od zračenja u Hrvatskoj do 1945. godine. Efektivni počeci znanosti o zračenju, pa tako i zaštite od zračenja na području Hrvatske sežu čak do kraja 19. stoljeća. Fizičari i kemičari bili su među prvima mogućim žrtvama izloženosti ionizirajućem zračenju, pa su tako i bili prvi koji su upozoravali na štetne učinke radijacije na žive organizme. Pretraživanje dostupnih arhiva i poznate literature nije samo rasvijetlilo život i rad doajena znanosti o zračenju već je omogućilo sistematičan uvid u do sada nepoznate detalje važne za povijest i razvoj znanosti o zračenju, zaštite od zračenja, kao i o medicinskoj fi zici. Sve to pokazuje da Hrvatska od samoga početka ne samo da slijedi najsuvremenije znanstvene spoznaje iz tih područja, već i njima aktivno pridonosi.Physicists and chemists were among the first potential victims of occupational exposure to ionising radiation and they were also the first to warn about the harmful effects of radiation on living organisms. This review presents the work of the first notable scientists in the field of radiation science in Croatia from the discovery of radiation (Henry Becquerel in 1896) to 1945. The beginning of radiation science and radiation protection in Croatia can be traced to the end of the 19th century. Our research of the archived material and literature not only gave a deeper insight to the life and work of some of these notable scientists, but also gave a glimpse of previously unknown facts and details important for the history and development of radiation science, radiation protection, as well as medical physics. Our research has shown that Croatian scientists not only kept pace with contemporary scientific knowledge but also made notable contributions from the very beginning