Ilija N. Cvijetić, Miljan Bigovic, Petar M. Ristivojević, M. Vitorović-Todorović, M. Zloh, D. Milojković-Opsenica
Recent experimental study identified eight potent antioxidants in German beers, including isoxanthohumol, (R)- and (S)-adhumulone, cis– and trans-iso-adhumulone, cis– and trans-iso- n-humulone, and desdimetyhyl-octahydro-iso-cohumulone. To provide insights into the structural basis of their radical scavenging activity, we calculated the thermodynamic feasibility of two common antioxidant mechanisms, hydrogen atom transfer (HAT) and single electron transfer followed by proton transfer (SET-PT), using the density functional theory (DFT) with B3LYP/6-311g++(2d,2p) method in the gas phase and implicit solvation model of water. The calculated bond dissociation enthalpies (BDEs) and ionization potential (IP) of all compounds were compared with the corresponding values for resveratrol, a highly potent antioxidant found in red wine. The fully reduced humulone isomer, desdimetyhyl-octahydro-iso-cohumulone, could scavenge free radicals via HAT as revealed by BDEs 5.1 and 23.9 kJ/mol lower than the values for resveratrol in gas phase and water, respectively. Furthermore, the enolic –OH group was identified as the pharmacophoric hotspot for the interaction of humulones with the reactive free radicals. The HAT potency of this group is significantly reduced through the formation of strong intramolecular hydrogen bond (IHB) with the β-keto group. Moreover, the SET-PT mechanism was thermodynamically favorable for isoxanthohumol. These results strongly suggest higher antioxidant activity of beers with the increased content of the reduced forms of humulones and their isomers.
{"title":"THERMODYNAMICS OF THE ANTIOXIDANT ACTIVITY OF HUMULONES AND OTHER ANTIOXIDANTS FROM BEER – A MOLECULAR MODELING APPROACH","authors":"Ilija N. Cvijetić, Miljan Bigovic, Petar M. Ristivojević, M. Vitorović-Todorović, M. Zloh, D. Milojković-Opsenica","doi":"10.46793/iccbi21.408c","DOIUrl":"https://doi.org/10.46793/iccbi21.408c","url":null,"abstract":"Recent experimental study identified eight potent antioxidants in German beers, including isoxanthohumol, (R)- and (S)-adhumulone, cis– and trans-iso-adhumulone, cis– and trans-iso- n-humulone, and desdimetyhyl-octahydro-iso-cohumulone. To provide insights into the structural basis of their radical scavenging activity, we calculated the thermodynamic feasibility of two common antioxidant mechanisms, hydrogen atom transfer (HAT) and single electron transfer followed by proton transfer (SET-PT), using the density functional theory (DFT) with B3LYP/6-311g++(2d,2p) method in the gas phase and implicit solvation model of water. The calculated bond dissociation enthalpies (BDEs) and ionization potential (IP) of all compounds were compared with the corresponding values for resveratrol, a highly potent antioxidant found in red wine. The fully reduced humulone isomer, desdimetyhyl-octahydro-iso-cohumulone, could scavenge free radicals via HAT as revealed by BDEs 5.1 and 23.9 kJ/mol lower than the values for resveratrol in gas phase and water, respectively. Furthermore, the enolic –OH group was identified as the pharmacophoric hotspot for the interaction of humulones with the reactive free radicals. The HAT potency of this group is significantly reduced through the formation of strong intramolecular hydrogen bond (IHB) with the β-keto group. Moreover, the SET-PT mechanism was thermodynamically favorable for isoxanthohumol. These results strongly suggest higher antioxidant activity of beers with the increased content of the reduced forms of humulones and their isomers.","PeriodicalId":9171,"journal":{"name":"Book of Proceedings: 1st International Conference on Chemo and BioInformatics,","volume":"37 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2021-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"74925156","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
D. Šeklić, Milena M. Jovanović, Nevena Milivojević, M. Zivanovic
Suppression of cell movement is an imperative in the effectiveness of future generations of chemotherapeutics. Frizzled 7 receptor (FZD7), as the first protein of Wnt/β-catenin signaling cascade, plays a significant role in regulation of cell differentiation, proliferation, and cell migration. This study aimed to investigate the potential effects of platinum (IV) complex: [PtCl4 (dbu-S, S-eddp)] – C1, and its corresponding ligand – L1 on cell movement, as well as the FZD7 expression and localization after treatments on two human colorectal carcinoma cell lines (HCT-116, SW-480). A Wound healing assay was used to examine cell migration, while FZD7 protein expression was examined by immunofluorescence. Chemical compounds, especially L1, reduced cell motility of both tested cell lines. They showed a particularly good effect on HCT-116 cells, increasing protein expression of the antimigratory marker FZD7 whose localization was observed on the cell membrane of HCT-116 cells. Suppression of cell movement was significantly lower in SW-480 cells after treatments, when compared to HCT-116, with an obvious decrease of FZD7 receptor expression and its localization in the cytoplasm of these cells. Our results indicate that among the examined treatments, the ligand showed more significant results in the suppression of HCT-116 cell movement, most likely through the stimulation of differentiation, which is indicated by the promotion of FZD7 expression.
{"title":"PLATINUM(IV) COMPLEX AND ITS CORRESPONDING LIGAND SUPPRESS CELL MOTILITY AND PROMOTE EXPRESSION OF FRIZZLED-7 RECEPTOR IN COLORECTAL CANCER CELLS","authors":"D. Šeklić, Milena M. Jovanović, Nevena Milivojević, M. Zivanovic","doi":"10.46793/iccbi21.288s","DOIUrl":"https://doi.org/10.46793/iccbi21.288s","url":null,"abstract":"Suppression of cell movement is an imperative in the effectiveness of future generations of chemotherapeutics. Frizzled 7 receptor (FZD7), as the first protein of Wnt/β-catenin signaling cascade, plays a significant role in regulation of cell differentiation, proliferation, and cell migration. This study aimed to investigate the potential effects of platinum (IV) complex: [PtCl4 (dbu-S, S-eddp)] – C1, and its corresponding ligand – L1 on cell movement, as well as the FZD7 expression and localization after treatments on two human colorectal carcinoma cell lines (HCT-116, SW-480). A Wound healing assay was used to examine cell migration, while FZD7 protein expression was examined by immunofluorescence. Chemical compounds, especially L1, reduced cell motility of both tested cell lines. They showed a particularly good effect on HCT-116 cells, increasing protein expression of the antimigratory marker FZD7 whose localization was observed on the cell membrane of HCT-116 cells. Suppression of cell movement was significantly lower in SW-480 cells after treatments, when compared to HCT-116, with an obvious decrease of FZD7 receptor expression and its localization in the cytoplasm of these cells. Our results indicate that among the examined treatments, the ligand showed more significant results in the suppression of HCT-116 cell movement, most likely through the stimulation of differentiation, which is indicated by the promotion of FZD7 expression.","PeriodicalId":9171,"journal":{"name":"Book of Proceedings: 1st International Conference on Chemo and BioInformatics,","volume":"20 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2021-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"72739043","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Jovana Muskinja, Jelena S. Katanić Stanković, Z. Ratković
Sulfonamide derivatives are a very important class of compounds with pronounced biological activities and, for this reason, they have very useful pharmaceutical applications. They are the basis of several groups of drugs and are known as sulfa-drugs. From this point of view, the present study focuses on the synthesis of some novel structural hybrids incorporating two very important groups, sulfonamide, and pyrazoline. The new sulfonamide-based pyrazolines were synthesized in very good yields. The structures of the sulfonamide compounds were confirmed by IR and NMR methods. Synthesized compounds were tested for their antioxidant activities using two different methods, DPPH radical and ABTS radical cation scavenging assays. The results showed relatively good in vitro antioxidant activity.
{"title":"SYNTHESIS AND ANTIOXIDANT ACTIVITY OF SOME NEW SULFONAMIDE DERIVATIVES","authors":"Jovana Muskinja, Jelena S. Katanić Stanković, Z. Ratković","doi":"10.46793/iccbi21.351m","DOIUrl":"https://doi.org/10.46793/iccbi21.351m","url":null,"abstract":"Sulfonamide derivatives are a very important class of compounds with pronounced biological activities and, for this reason, they have very useful pharmaceutical applications. They are the basis of several groups of drugs and are known as sulfa-drugs. From this point of view, the present study focuses on the synthesis of some novel structural hybrids incorporating two very important groups, sulfonamide, and pyrazoline. The new sulfonamide-based pyrazolines were synthesized in very good yields. The structures of the sulfonamide compounds were confirmed by IR and NMR methods. Synthesized compounds were tested for their antioxidant activities using two different methods, DPPH radical and ABTS radical cation scavenging assays. The results showed relatively good in vitro antioxidant activity.","PeriodicalId":9171,"journal":{"name":"Book of Proceedings: 1st International Conference on Chemo and BioInformatics,","volume":"50 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2021-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"74781772","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Oral cancer (OC) is among the top ten cancers worlwide, with more than 90% being squamous cell carcinoma. Despite diagnostic and therapeutic development in OC patients’ mortality and morbidity rates remain high with no advancement in the last 50 years. Development of diagnostic tools in identifying pre-cancer lesions and detecting early-stage OC might contribute to minimal invasive treatment/surgery therapy, improving prognosis and survival rates, and maintaining a high quality of life of patients. For this reason, Artificial Intelligence (AI) algorithms are widely used as a computational aid in tumor classification and segmentation to help clinicians in the earlier discovery of cancer and better monitoring of oral lesions. In this paper, we propose an AI-based system for automatic segmentation of the epithelial and stromal tissue from oral histopathological images in order to assist clinicians in discovering new informative features. In terms of semantic segmentation, the proposed AI system based on preprocessing methods and deep convolutional neural networks produced satisfactory results, with 0.878 ± 0.027 mIOU and 0.955 ± 0.014 F1 score. The obtained results show that the proposed AI-based system has a great potential in diagnosing oral squamous cell carcinoma, therefore, this paper is the first step towards analysing the tumor microenvironment, specifically segmentation of the microenvironment cells.
{"title":"SEMANTIC SEGMENTATION OF ORAL SQUAMOUS CELL CARCINOMA ON EPITHELLIAL AND STROMAL TISSUE","authors":"J. Musulin, D. Štifanić, Ana Zulijani, Z. Car","doi":"10.46793/iccbi21.194m","DOIUrl":"https://doi.org/10.46793/iccbi21.194m","url":null,"abstract":"Oral cancer (OC) is among the top ten cancers worlwide, with more than 90% being squamous cell carcinoma. Despite diagnostic and therapeutic development in OC patients’ mortality and morbidity rates remain high with no advancement in the last 50 years. Development of diagnostic tools in identifying pre-cancer lesions and detecting early-stage OC might contribute to minimal invasive treatment/surgery therapy, improving prognosis and survival rates, and maintaining a high quality of life of patients. For this reason, Artificial Intelligence (AI) algorithms are widely used as a computational aid in tumor classification and segmentation to help clinicians in the earlier discovery of cancer and better monitoring of oral lesions. In this paper, we propose an AI-based system for automatic segmentation of the epithelial and stromal tissue from oral histopathological images in order to assist clinicians in discovering new informative features. In terms of semantic segmentation, the proposed AI system based on preprocessing methods and deep convolutional neural networks produced satisfactory results, with 0.878 ± 0.027 mIOU and 0.955 ± 0.014 F1 score. The obtained results show that the proposed AI-based system has a great potential in diagnosing oral squamous cell carcinoma, therefore, this paper is the first step towards analysing the tumor microenvironment, specifically segmentation of the microenvironment cells.","PeriodicalId":9171,"journal":{"name":"Book of Proceedings: 1st International Conference on Chemo and BioInformatics,","volume":"55 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2021-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"78618342","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Energy balances of milk pasteurization process are very important in the industry, they are the basis for process control, especially in the control of the economic and general production balance. In case of any changes in the process, it is necessary to re-fabricate the material balance of the process in order to determine the flow and final result of the production process. In these researches, we examined the energy balance of gas consumption in the process of pasteurization four milks with different fat content in them. Research was carried out in “Milkos” Sarajevo’s dairy industry on their production lines. The most optimal energy balance of the pasteurization process is milk with 0.9% mf, then milk with 1.5% and 2.8% of milk fat and in the end milk with 3.2% milk fat had the worst energy balance. It was found that the oscillations in the gas consumption within the batch were the highest in milk with 0.9% mf while the milk 1.5% mf, 2.8% mf and the milk with 3.2% mf had more uniform energy consumption between the batches.
{"title":"ENERGY BALANCE OF MILK PASTERIZATION PROCESS TOPOLOGICAL INDICES – WHY AND HOW","authors":"E. Karahmet, S. Isaković, Almir Toroman","doi":"10.46793/iccbi21.033k","DOIUrl":"https://doi.org/10.46793/iccbi21.033k","url":null,"abstract":"Energy balances of milk pasteurization process are very important in the industry, they are the basis for process control, especially in the control of the economic and general production balance. In case of any changes in the process, it is necessary to re-fabricate the material balance of the process in order to determine the flow and final result of the production process. In these researches, we examined the energy balance of gas consumption in the process of pasteurization four milks with different fat content in them. Research was carried out in “Milkos” Sarajevo’s dairy industry on their production lines. The most optimal energy balance of the pasteurization process is milk with 0.9% mf, then milk with 1.5% and 2.8% of milk fat and in the end milk with 3.2% milk fat had the worst energy balance. It was found that the oscillations in the gas consumption within the batch were the highest in milk with 0.9% mf while the milk 1.5% mf, 2.8% mf and the milk with 3.2% mf had more uniform energy consumption between the batches.","PeriodicalId":9171,"journal":{"name":"Book of Proceedings: 1st International Conference on Chemo and BioInformatics,","volume":"45 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2021-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"85060827","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Using data mining techniques, this study analyzes the influence and dependance of bacterial communities that are determined in routine monitoring of open water quality status, such as heterotrophic bacteria (psychrophiles and mesophiles). The SeLaR database was used, which, in addition to various studies of integrated data related to the reservoirs of Serbia, is the basis for advanced data analysis – utilizing statistical methods and data mining. Data for reservoirs with different morphometric qualities, different positions, trophic status, and dominant bacterial community were analyzed. In this research, classification, and analysis of influential parameters, as well as scenario analysis was applied. The results indicate that a designed data mining system can analyze the state and influence of bacterial communities with different parameters that are determined both in standard routine analysis, and in some more specialized studies. This study showed that designed data mining system can serve as flexible, effective, and practical tool for monitoring water quality using bacterial communities in reservoirs.
{"title":"APPLICATION OF DATA MINING IN THE ECOLOGICAL ANALYSIS OF THE IMPACT OF BACTERIAL COMMUNITIES IN DIFFERENT RESERVOIRS","authors":"I. Radojević, A. Ostojić, N. Stefanović","doi":"10.46793/iccbi21.186r","DOIUrl":"https://doi.org/10.46793/iccbi21.186r","url":null,"abstract":"Using data mining techniques, this study analyzes the influence and dependance of bacterial communities that are determined in routine monitoring of open water quality status, such as heterotrophic bacteria (psychrophiles and mesophiles). The SeLaR database was used, which, in addition to various studies of integrated data related to the reservoirs of Serbia, is the basis for advanced data analysis – utilizing statistical methods and data mining. Data for reservoirs with different morphometric qualities, different positions, trophic status, and dominant bacterial community were analyzed. In this research, classification, and analysis of influential parameters, as well as scenario analysis was applied. The results indicate that a designed data mining system can analyze the state and influence of bacterial communities with different parameters that are determined both in standard routine analysis, and in some more specialized studies. This study showed that designed data mining system can serve as flexible, effective, and practical tool for monitoring water quality using bacterial communities in reservoirs.","PeriodicalId":9171,"journal":{"name":"Book of Proceedings: 1st International Conference on Chemo and BioInformatics,","volume":"1 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2021-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"82093334","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
M. Žižić, M. Živić, Kristina Atlagić, M. Karaman, J. Zakrzewska
Fungi could absorb heavy metals, metalloids, or radionuclides, thus fungal species possess great potential in bioremediation. Since fungi absorb the vanadium, in the present study ability of Coprinellus truncorum mycelia for vanadate uptake and its intracellular metabolism were investigated. The submerged cultivated C. truncorum was exposed to a rising concentration of vanadate. 31P NMR spectroscopy was used to investigate phosphate metabolism of the mycelium, while the status of vanadium in the cell was followed by 51V NMR spectroscopy. The mycelium could grow, and overcome vanadate presence, up to the concentration of 1.6 mM in the submerged medium. 31P NMR measurements pointed out that vanadate induced changes in the concentration of the crucial metabolite containing phosphorus, particularly sugar phosphates. The major result of vanadate action is evinced through an appearance of a signal positioned at around 2.8 ppm, and an increased signal of hexose- phosphates. Using 51V NMR spectroscopy the presence of vanadate monomer in the mycelia of the fungal cell was confirmed.
{"title":"INFLUENCE OF VANADIUM ON THE GROWTH AND METABOLISM OF COPRINELLUS TRUNCORUM FUNGAL MYCELIUM","authors":"M. Žižić, M. Živić, Kristina Atlagić, M. Karaman, J. Zakrzewska","doi":"10.46793/iccbi21.304z","DOIUrl":"https://doi.org/10.46793/iccbi21.304z","url":null,"abstract":"Fungi could absorb heavy metals, metalloids, or radionuclides, thus fungal species possess great potential in bioremediation. Since fungi absorb the vanadium, in the present study ability of Coprinellus truncorum mycelia for vanadate uptake and its intracellular metabolism were investigated. The submerged cultivated C. truncorum was exposed to a rising concentration of vanadate. 31P NMR spectroscopy was used to investigate phosphate metabolism of the mycelium, while the status of vanadium in the cell was followed by 51V NMR spectroscopy. The mycelium could grow, and overcome vanadate presence, up to the concentration of 1.6 mM in the submerged medium. 31P NMR measurements pointed out that vanadate induced changes in the concentration of the crucial metabolite containing phosphorus, particularly sugar phosphates. The major result of vanadate action is evinced through an appearance of a signal positioned at around 2.8 ppm, and an increased signal of hexose- phosphates. Using 51V NMR spectroscopy the presence of vanadate monomer in the mycelia of the fungal cell was confirmed.","PeriodicalId":9171,"journal":{"name":"Book of Proceedings: 1st International Conference on Chemo and BioInformatics,","volume":"77 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2021-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"76313331","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Sabina Šaćirović, Andrija Ćirić, M. Antic, Z. Marković
In this study, HPLC-DAD rapid analysis of phenols in wine samples was performed. The recording was performed at different wavelengths: phenolic acid (254nm), flavan-3-ols and stilbene (280nm), flavonoids (340nm) and anthocyanins (520nm). In selected wines, the concentrations of the following compounds were determined and expressed in mg/l of wine. The isolated derivatives were: hydroxybenzoic acids, derivatives of caffeic, ferulic, syringic, and vanillic acids, catechin (flavanol), rutin, myricetin and quercetin (flavonols), and the stilbene derivative-resveratrol. The properties and quantities of phenolic compounds in organic wines were investigated. The results show the content of phenolic compounds in organic wines do not differ qualitatively and quantitatively from those in conventional wines. Wine samples have shown good antioxidative activity according to both DPPH and FRAP analysis, which indicates the good antioxidative potential and high antioxidant concentration in tested wines. Cabernet Sauvignon wines have shown better radical scavenging activity than Merlot, especially when the DPPH test was considered.
{"title":"HPLC ANALYSIS OF PHENOLS OF SLOVENIAN RED WINES: CABERNET SAUVIGNON AND MERLOT","authors":"Sabina Šaćirović, Andrija Ćirić, M. Antic, Z. Marković","doi":"10.46793/iccbi21.165s","DOIUrl":"https://doi.org/10.46793/iccbi21.165s","url":null,"abstract":"In this study, HPLC-DAD rapid analysis of phenols in wine samples was performed. The recording was performed at different wavelengths: phenolic acid (254nm), flavan-3-ols and stilbene (280nm), flavonoids (340nm) and anthocyanins (520nm). In selected wines, the concentrations of the following compounds were determined and expressed in mg/l of wine. The isolated derivatives were: hydroxybenzoic acids, derivatives of caffeic, ferulic, syringic, and vanillic acids, catechin (flavanol), rutin, myricetin and quercetin (flavonols), and the stilbene derivative-resveratrol. The properties and quantities of phenolic compounds in organic wines were investigated. The results show the content of phenolic compounds in organic wines do not differ qualitatively and quantitatively from those in conventional wines. Wine samples have shown good antioxidative activity according to both DPPH and FRAP analysis, which indicates the good antioxidative potential and high antioxidant concentration in tested wines. Cabernet Sauvignon wines have shown better radical scavenging activity than Merlot, especially when the DPPH test was considered.","PeriodicalId":9171,"journal":{"name":"Book of Proceedings: 1st International Conference on Chemo and BioInformatics,","volume":"5 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2021-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"87879360","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Gold(III) complexes have found application in catalysis, materials science and medical inorganic chemistry. Considering that the right choice of inert ligands in the structure of Au(III) complexes is crucial for their properties and reactivity toward biomolecules, we have studied the substitution reactions between monofunctional Au(III) complex, [Au(Cl-Ph-tpy)Cl]Cl2 (Cl- Ph-tpy = 4′-(4-chlorophenyl)-2,2′:6′, 2″-terpyridine) and sulfur-donor biomolecules, glutathione (GSH) and L-methionine (L-Met), in 25 mM Hepes buffer (pH = 7.2) and 40 mM NaCl. The reactions were followed under the pseudo-first-order conditions as a function of ligand concentration and temperature, using the stopped-flow technique. Calculations were made by Microsoft Excel 2019 and Origin2019b 64Bit. Observed kinetics traces follow a single exponential function, suggesting that the process of the substitution undergoes as one reversible step. Also, L-Met was more reactive than GSH. This order is related to the positive inductive effect of the methyl group, which increases the nucleophilicity of the thioether. According to the values of the activation parameters, the reactions follow an associative model. These results demonstrate the strong connection between the reactivity of Au(III) complexes and the structural and electronic characteristics of the biologically important ligands.
{"title":"SUBSTITUTION REACTIONS OF THE MONOFUNCTIONAL GOLD(III) COMPLEX AND SULPHUR-DONOR BIOLOGICALLY IMPORTANT LIGANDS","authors":"Ana S. Kesić, Snežana Radisavljević, B. Petrović","doi":"10.46793/iccbi21.391k","DOIUrl":"https://doi.org/10.46793/iccbi21.391k","url":null,"abstract":"Gold(III) complexes have found application in catalysis, materials science and medical inorganic chemistry. Considering that the right choice of inert ligands in the structure of Au(III) complexes is crucial for their properties and reactivity toward biomolecules, we have studied the substitution reactions between monofunctional Au(III) complex, [Au(Cl-Ph-tpy)Cl]Cl2 (Cl- Ph-tpy = 4′-(4-chlorophenyl)-2,2′:6′, 2″-terpyridine) and sulfur-donor biomolecules, glutathione (GSH) and L-methionine (L-Met), in 25 mM Hepes buffer (pH = 7.2) and 40 mM NaCl. The reactions were followed under the pseudo-first-order conditions as a function of ligand concentration and temperature, using the stopped-flow technique. Calculations were made by Microsoft Excel 2019 and Origin2019b 64Bit. Observed kinetics traces follow a single exponential function, suggesting that the process of the substitution undergoes as one reversible step. Also, L-Met was more reactive than GSH. This order is related to the positive inductive effect of the methyl group, which increases the nucleophilicity of the thioether. According to the values of the activation parameters, the reactions follow an associative model. These results demonstrate the strong connection between the reactivity of Au(III) complexes and the structural and electronic characteristics of the biologically important ligands.","PeriodicalId":9171,"journal":{"name":"Book of Proceedings: 1st International Conference on Chemo and BioInformatics,","volume":"22 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2021-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"88043311","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
T. Miladinović, A. Miladinović, Nina Pavlovic, D. Nikezic, D. Krstić
The standard procedure in treating rectum cancer is surgical intervention, but presurgical chemotherapy and radiotherapy lead to a lower rate of localized recidives. Our study compared the results obtained by two techniques of radiation treatment planning (RTP) in radiotherapy, which patients received in the preoperative course of rectum cancer treatment, Volumetric Modulated Arc Therapy (VMAT) and field-in-field three-dimensional conformal radiotherapy (FIF 3D-CRT). We analyzed better coverage of the planning target volume (PTV) and better protection of organs from risk (OAR): bladder, bowel, left femoral head, and right femoral head results and monitor unit (MU). Also, we analyzed the target volume coverage indicators included homogeneity index (HI), and conformity index (CI). Selected five patients were treated in University Clinical Center Kragujevac during 2020. The two types of techniques for making radiotherapy plans, mentioned above, were designed for each patient using the same CT scans. All plans were done on the treatment planning system ECLIPSE- Version 15.6 (Varian). The prescribed dose for all patients was 50 Gy in 25 fractions. The first arc was planned in the clockwise direction and the second in the counter clockwise direction. FIF 3D-CRT plans were obtained by using fields from four different directions with the same isocenter. It was obtained that VMAT plans, compared to the FIF 3D-CRT, achieved better coverage of the PTV (D95%), better heterogeneity, and conformity. Protection for OAR such as the bladder, femoral heads, and small bowel is much better than that given by FIF 3D-CRT plans. However, the number of MU calculated by FIF 3D-CRT is almost twice lower compared to VMAT.
治疗直肠癌的标准程序是手术干预，但术前化疗和放疗导致局部复发率较低。本研究比较了直肠癌患者术前接受的两种放射治疗计划(RTP)，体积调制电弧治疗(VMAT)和场内三维适形放疗(FIF 3D-CRT)的结果。我们分析了更好的计划靶体积(PTV)覆盖率和更好的器官风险保护(OAR):膀胱、肠、左股骨头和右股骨头结果和监测单位(MU)。此外，我们还分析了目标体积覆盖指标包括同质性指数(HI)和一致性指数(CI)。选择5例患者于2020年在克拉古耶瓦茨大学临床中心接受治疗。上述两种制定放疗计划的技术是针对每个患者使用相同的CT扫描而设计的。所有计划均在治疗计划系统ECLIPSE- Version 15.6 (Varian)上完成。所有患者的处方剂量为50戈瑞，分为25份。第一条弧线按顺时针方向规划，第二条弧线按逆时针方向规划。FIF 3D-CRT图由四个不同方向具有相同等心的场获得。与FIF 3D-CRT相比，VMAT方案实现了更好的PTV覆盖(D95%)，更好的异质性和符合性。对膀胱、股骨头和小肠等桨叶的保护比FIF 3D-CRT方案要好得多。然而，与VMAT相比，FIF 3D-CRT计算的MU数几乎低了两倍。
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