S. Jeremic, Jelena R. Đorović Jovanović, Marijana Stanojević Pirković, Z. Marković
The operative mechanism of the antioxidative action of 1,2,4-trihydroxythioxanthone (TX) is investigated in this contribution. Conclusions are made based on enthalpy values, as thermodynamical parameters. All calculations are done using the M06-2X/6-311++G(d,p) level of theory. To imitate polar and non-polar environments, calculations are done in water and benzene as the medium. It is found that, among three possible radicals that TX can generate, the most stable is the one obtained by homolytic cleavage of the O-H group in position 4. It was found that HAT (Hydrogen Atom Transfer) is the most plausible mechanism for that purpose in benzene. On the other hand, the most favorable mechanism in water is SPLET (Sequential Proton Loss Electron Transfer). Here is estimated the capacity of TX to deactivate hydroxyl (HO●), hydroperoxyl (HOO●) and methylperoxyl radical (CH3OO●). It is found that TX can deactivate all three free radicals following HAT and SPLET reaction mechanisms competitively, in the polar and non-polar environment. SET-PT (Single-Electron Transfer followed by Proton Transfer) is the inoperative mechanism for radicals scavenging, in the polar and non-polar environment.
{"title":"THERMODYNAMICALLY INVESTIGATIONS OF FREE RADICAL SCAVENGER POTENCY OF 1,2,4-TRIHYDROXYTHIOXANTHONE","authors":"S. Jeremic, Jelena R. Đorović Jovanović, Marijana Stanojević Pirković, Z. Marković","doi":"10.46793/iccbi21.414j","DOIUrl":"https://doi.org/10.46793/iccbi21.414j","url":null,"abstract":"The operative mechanism of the antioxidative action of 1,2,4-trihydroxythioxanthone (TX) is investigated in this contribution. Conclusions are made based on enthalpy values, as thermodynamical parameters. All calculations are done using the M06-2X/6-311++G(d,p) level of theory. To imitate polar and non-polar environments, calculations are done in water and benzene as the medium. It is found that, among three possible radicals that TX can generate, the most stable is the one obtained by homolytic cleavage of the O-H group in position 4. It was found that HAT (Hydrogen Atom Transfer) is the most plausible mechanism for that purpose in benzene. On the other hand, the most favorable mechanism in water is SPLET (Sequential Proton Loss Electron Transfer). Here is estimated the capacity of TX to deactivate hydroxyl (HO●), hydroperoxyl (HOO●) and methylperoxyl radical (CH3OO●). It is found that TX can deactivate all three free radicals following HAT and SPLET reaction mechanisms competitively, in the polar and non-polar environment. SET-PT (Single-Electron Transfer followed by Proton Transfer) is the inoperative mechanism for radicals scavenging, in the polar and non-polar environment.","PeriodicalId":9171,"journal":{"name":"Book of Proceedings: 1st International Conference on Chemo and BioInformatics,","volume":"19 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2021-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"85346116","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}
Biljana M Šmit, Asija Halilagić, Enisa Selimović, Jelena Katanić Stanković, N. Srećković, T. Soldatović
New dinuclear Zn(II)-L-Cu(II) complexes with different bridging ligands were synthesized. Interactions of these complexes with biologically important nucleophiles, 5′-GMP, 5′-IMP and GSH, were investigated by Uv-Vis spectrofotometric method. The distances between the metal ions lead to less reactivity of both centers due to reduced electronic communication between them and an increasing of electron density on the metal centers itself. Both complexes showed moderate antimicrobial activity against most of the tested bacterial and fungal strains.
{"title":"STUDIES OF SUBSTITUTION REACTIONS WITH IMPORTANT BIOMOLECULES AND ANTIMICROBIAL ACTIVITY OF NOVEL ZN(II)-L-CU(II) COMPLEXES","authors":"Biljana M Šmit, Asija Halilagić, Enisa Selimović, Jelena Katanić Stanković, N. Srećković, T. Soldatović","doi":"10.46793/iccbi21.328s","DOIUrl":"https://doi.org/10.46793/iccbi21.328s","url":null,"abstract":"New dinuclear Zn(II)-L-Cu(II) complexes with different bridging ligands were synthesized. Interactions of these complexes with biologically important nucleophiles, 5′-GMP, 5′-IMP and GSH, were investigated by Uv-Vis spectrofotometric method. The distances between the metal ions lead to less reactivity of both centers due to reduced electronic communication between them and an increasing of electron density on the metal centers itself. Both complexes showed moderate antimicrobial activity against most of the tested bacterial and fungal strains.","PeriodicalId":9171,"journal":{"name":"Book of Proceedings: 1st International Conference on Chemo and BioInformatics,","volume":"2 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2021-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"82845282","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. Stanković, Jelena Z. Pribojac, Jelena N. Terzić, O. Stefanović
Mentha piperita and Melissa officinalis are both well-known medicinal plants that have applications in traditional medicine. In this research the antibacterial activity of the ethanol extracts of M. piperita and M. officinalis was examined against 14 bacterial strains via the microdilution method. Minimum inhibitory concentrations of ethanol extracts of both plant species ranged from 0.312 to 20 mg/mL. Standard strains of Staphylococcus aureus ATCC 25923 at a concentration of 0.312 mg/mL and Bacillus subtilis ATCC 6633 at a concentration of 1.25 mg/mL showed the highest sensitivity to the ethanol extract of M. piperita. Ethanol extract of M. officinalis showed antibacterial activity on standard strains of S. aureus ATCC 25923 and B. subtilis ATCC 6633 at a concentration of 0.625 mg/mL. In addition to the mentioned standard strains, it showed activity on the isolate from the food Proteus spp. at a concentration of 0.312 mg/mL and isolate from the wound Proteus mirabilis at a concentration of 0.625 mg/mL. Mechanism of action of the ethanol extract of M. officinalis was examined on the permeability of the bacterial cell membrane. The effect of the extract on the increased permeability of the cell membrane was measured based on the release of proteins and the percentage of crystal violet binding. Ethanol extract of M. officinalis has been shown to act at the level of the cell membrane in the following bacterial strains of Pseudomonas aeruginosa, S. aureus and Enterococcus spp.
{"title":"EFFECT OF PLANT EXTRACTS ON BACTERIAL GROWTH AND POTENTIAL MECHANISM OF ACTION","authors":"M. Stanković, Jelena Z. Pribojac, Jelena N. Terzić, O. Stefanović","doi":"10.46793/iccbi21.343s","DOIUrl":"https://doi.org/10.46793/iccbi21.343s","url":null,"abstract":"Mentha piperita and Melissa officinalis are both well-known medicinal plants that have applications in traditional medicine. In this research the antibacterial activity of the ethanol extracts of M. piperita and M. officinalis was examined against 14 bacterial strains via the microdilution method. Minimum inhibitory concentrations of ethanol extracts of both plant species ranged from 0.312 to 20 mg/mL. Standard strains of Staphylococcus aureus ATCC 25923 at a concentration of 0.312 mg/mL and Bacillus subtilis ATCC 6633 at a concentration of 1.25 mg/mL showed the highest sensitivity to the ethanol extract of M. piperita. Ethanol extract of M. officinalis showed antibacterial activity on standard strains of S. aureus ATCC 25923 and B. subtilis ATCC 6633 at a concentration of 0.625 mg/mL. In addition to the mentioned standard strains, it showed activity on the isolate from the food Proteus spp. at a concentration of 0.312 mg/mL and isolate from the wound Proteus mirabilis at a concentration of 0.625 mg/mL. Mechanism of action of the ethanol extract of M. officinalis was examined on the permeability of the bacterial cell membrane. The effect of the extract on the increased permeability of the cell membrane was measured based on the release of proteins and the percentage of crystal violet binding. Ethanol extract of M. officinalis has been shown to act at the level of the cell membrane in the following bacterial strains of Pseudomonas aeruginosa, S. aureus and Enterococcus spp.","PeriodicalId":9171,"journal":{"name":"Book of Proceedings: 1st International Conference on Chemo and BioInformatics,","volume":"39 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2021-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"76932121","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}
J. Sekulić, M. Stojanović, Tanja B. Trakić, Filip Popović
Đerdap National Park is located in the southeastern part of Europe, in the northeastern part of Serbia, on the border with Romania. This paper presents the currently known records on the diversity of earthworm fauna in Đerdap National Park. The number of species from family Lumbricidae known to be occurring in the studied region is 29 species from 11 genera. The genera with the largest number of the registered taxa are Dendrobaena (8) and Aporrectodea (7). A third of all species are peregrines (37.93%). Trans-Aegean species take part with 13.8%, followed by endemic, Central European, Balkanic-Alpine (10.34%). Then follow Illyric (6.90%) and slightly less Moesian, Circum- Mediterranean, and Southern-Alpine (3.45%). Endemic species take a part with three taxa. Only one species (Allolobophora mehadiensis boscaiui (Pop, 1948)) is Dacian endemic. The obtained results indicate a diverse Lumbricidae fauna. It is certainly necessary to continue with intensive research in order to preserve the biological diversity of this area.
{"title":"RESEARCH ON THE FAUNA OF EARTHWORMS (OLIGOCHAETA, LUMBRICIDAE) IN ĐERDAP NATIONAL PARK","authors":"J. Sekulić, M. Stojanović, Tanja B. Trakić, Filip Popović","doi":"10.46793/iccbi21.202s","DOIUrl":"https://doi.org/10.46793/iccbi21.202s","url":null,"abstract":"Đerdap National Park is located in the southeastern part of Europe, in the northeastern part of Serbia, on the border with Romania. This paper presents the currently known records on the diversity of earthworm fauna in Đerdap National Park. The number of species from family Lumbricidae known to be occurring in the studied region is 29 species from 11 genera. The genera with the largest number of the registered taxa are Dendrobaena (8) and Aporrectodea (7). A third of all species are peregrines (37.93%). Trans-Aegean species take part with 13.8%, followed by endemic, Central European, Balkanic-Alpine (10.34%). Then follow Illyric (6.90%) and slightly less Moesian, Circum- Mediterranean, and Southern-Alpine (3.45%). Endemic species take a part with three taxa. Only one species (Allolobophora mehadiensis boscaiui (Pop, 1948)) is Dacian endemic. The obtained results indicate a diverse Lumbricidae fauna. It is certainly necessary to continue with intensive research in order to preserve the biological diversity of this area.","PeriodicalId":9171,"journal":{"name":"Book of Proceedings: 1st International Conference on Chemo and BioInformatics,","volume":"46 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2021-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"75617863","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}
C. Santi, L. Sancineto, Francesca Mangiavacchi, Cecilia Scimmi, Sougat Misra
Ebselent has been recently reported as the most efficient hinibitors of Sars-Cov-2 main protease (Mpro) thought the electrophilic covalent pro-oxidation of the reactive Cysteine 145. According to similar evidences in literature we can propose a general mechanism to explore a novel and promising application of mild organoselenium centered electrophiles in medicinal chemistry. New insights in the field of covalent and non-covalent inhibition of Mpro as well as the antiviral SARS-Cov2 activity of novel organoselenium compounds will be here discussed
{"title":"ELECTROPHILIC ORGANOSELENIUM COMPOUNDS AND SARS-COV-2: PRO-OXIDANT ACTIVITY AS A MORE PROMISING WAY TOWARDS THE DRUGGABILITY","authors":"C. Santi, L. Sancineto, Francesca Mangiavacchi, Cecilia Scimmi, Sougat Misra","doi":"10.46793/iccbi21.020s","DOIUrl":"https://doi.org/10.46793/iccbi21.020s","url":null,"abstract":"Ebselent has been recently reported as the most efficient hinibitors of Sars-Cov-2 main protease (Mpro) thought the electrophilic covalent pro-oxidation of the reactive Cysteine 145. According to similar evidences in literature we can propose a general mechanism to explore a novel and promising application of mild organoselenium centered electrophiles in medicinal chemistry. New insights in the field of covalent and non-covalent inhibition of Mpro as well as the antiviral SARS-Cov2 activity of novel organoselenium compounds will be here discussed","PeriodicalId":9171,"journal":{"name":"Book of Proceedings: 1st International Conference on Chemo and BioInformatics,","volume":"2 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2021-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"72581842","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}
EURADOS, European Radiation Dosimetry Group defined six tasks in computational dosimetry. All tasks were about dose calculation in voxelized human phantoms in various irradiation scenarios. Authors of this work have been involved in all given tasks and send their solutions to the organizer. International comparison of presented tasks has shown some difference between different software used in calculations.
{"title":"COMPUTATIONAL DOSIMETRY- INTERNATIONAL COMPARISON OF DIFFERENT SIMULATIONAL SOFTWARE WITHIN EURADOS ORGANISATION 2021ICCBIKG (2021)","authors":"D. Nikezic, Dragana Krastić","doi":"10.46793/iccbi21.026n","DOIUrl":"https://doi.org/10.46793/iccbi21.026n","url":null,"abstract":"EURADOS, European Radiation Dosimetry Group defined six tasks in computational dosimetry. All tasks were about dose calculation in voxelized human phantoms in various irradiation scenarios. Authors of this work have been involved in all given tasks and send their solutions to the organizer. International comparison of presented tasks has shown some difference between different software used in calculations.","PeriodicalId":9171,"journal":{"name":"Book of Proceedings: 1st International Conference on Chemo and BioInformatics,","volume":"25 2 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2021-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"77512265","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}
Nina Pavlovic, T. Miladinović, D. Stojanović, A. Miladinović, M. Jeremic
To identify the best treatment technique for patients with left-sided breast cancer, we compared plans obtained with a hybrid intensity-modulated radiation therapy (hIMRT) and conventional three- dimensional conformal radiation therapy (3D-CRT). Dosimetric indices for PTVs and OARs were calculated. Also, the dose coverage, homogeneity index, conformity index of the target, and the dose volumes of critical structures were analyzed. A sample of seven patients who were selected randomly treated in University Clinical Center Kragujevac between 2019 and 2020 was selected for the study. Therapy plans for both techniques were made with an ECLIPSE treatment planning system for each patient based on the same images and contours. The hybrid IMRT technique consists of two static opposed tangential fields and four optimized IMRT fields (dose ratio 70:30). For 3D-CRT planning, one isocenter with half-beam blocked tangential fields with wedges was used. All treatment plans were generated with 6 MV photon beam. Hybrid IMRT plans compared to the 3D-CRT resulted in better dose delivered to 95% (D95) of the planning target volume (PTV) and better heterogeneity HI and conformity CI. Protection for critical organs such as the heart, lungs, and contralateral breast is slightly worse than those obtained by 3D-CRT.
{"title":"HYBRID IMRT RADIATION TECHNIQUE COMPARISON WITH 3D-CRT FOR LEFT-SIDED WHOLE BREAST CANCER","authors":"Nina Pavlovic, T. Miladinović, D. Stojanović, A. Miladinović, M. Jeremic","doi":"10.46793/iccbi21.153p","DOIUrl":"https://doi.org/10.46793/iccbi21.153p","url":null,"abstract":"To identify the best treatment technique for patients with left-sided breast cancer, we compared plans obtained with a hybrid intensity-modulated radiation therapy (hIMRT) and conventional three- dimensional conformal radiation therapy (3D-CRT). Dosimetric indices for PTVs and OARs were calculated. Also, the dose coverage, homogeneity index, conformity index of the target, and the dose volumes of critical structures were analyzed. A sample of seven patients who were selected randomly treated in University Clinical Center Kragujevac between 2019 and 2020 was selected for the study. Therapy plans for both techniques were made with an ECLIPSE treatment planning system for each patient based on the same images and contours. The hybrid IMRT technique consists of two static opposed tangential fields and four optimized IMRT fields (dose ratio 70:30). For 3D-CRT planning, one isocenter with half-beam blocked tangential fields with wedges was used. All treatment plans were generated with 6 MV photon beam. Hybrid IMRT plans compared to the 3D-CRT resulted in better dose delivered to 95% (D95) of the planning target volume (PTV) and better heterogeneity HI and conformity CI. Protection for critical organs such as the heart, lungs, and contralateral breast is slightly worse than those obtained by 3D-CRT.","PeriodicalId":9171,"journal":{"name":"Book of Proceedings: 1st International Conference on Chemo and BioInformatics,","volume":"26 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2021-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"81125897","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}
Selective laser sintering (SLS) is a rapid prototyping technique for the production of 3D objects through selectively sintering powder-based layers materials by combinations of energy from the laser beam and the heated chamber of the printer. The aim of the study was to investigate the effect of laser speed and formulation factors on printability and characteristics of SLS irbesartan tablets. Physical mixtures of hydroxypropylmethylcellulose (46-91%), Candurin® Gold Sheen (3%), colloidal silicon dioxide (1%), and irbesartan (5%) were prepared. Afterward, crospovidone (1-5%), Kollidon®VA 64 Fine (20%), and/or lactose monohydrate (20-45%) were added. Sintratec Kit SLS printer (Sintratec AG, Switzerland) was used for printing tablets. The decision tree model was applied to classify printability factors. Characterization of tablets was done in terms of physicochemical, mechanical and biopharmaceutical characteristics. Correlation between formulation factors, laser speed, and printability was obtained using decision tree model with an accuracy of 80%. FTIR results revealed that there was no interaction between irbesartan and applied excipients. DSC indicated that irbesartan was present in an amorphous form in printed tablets. It was observed that laser speed had a negative effect on weight. Tuning the drug release by laser speed was possible although lactose monohydrate reduced its impact because it was required higher energy for the sintering process. Results suggest that decision tree could be useful tool for predicting the printability of pharmaceutical formulations. Tailoring characteristics of SLS irbesartan tablets by laser speed is possible, however, it needs to be governed by the composition of the whole formulation.
{"title":"UNDERSTANDING EFFECT OF LASER SPEED AND FORMULATION FACTORS ON PRINTABILITY AND CHARACTERISTICS OF SLS IRBESARTAN TABLETS- APPLICATION OF DECISION TREE MODEL 2021ICCBIKG (2021)","authors":"Marijana Madžarević, S. Ibrić","doi":"10.46793/iccbi21.129m","DOIUrl":"https://doi.org/10.46793/iccbi21.129m","url":null,"abstract":"Selective laser sintering (SLS) is a rapid prototyping technique for the production of 3D objects through selectively sintering powder-based layers materials by combinations of energy from the laser beam and the heated chamber of the printer. The aim of the study was to investigate the effect of laser speed and formulation factors on printability and characteristics of SLS irbesartan tablets. Physical mixtures of hydroxypropylmethylcellulose (46-91%), Candurin® Gold Sheen (3%), colloidal silicon dioxide (1%), and irbesartan (5%) were prepared. Afterward, crospovidone (1-5%), Kollidon®VA 64 Fine (20%), and/or lactose monohydrate (20-45%) were added. Sintratec Kit SLS printer (Sintratec AG, Switzerland) was used for printing tablets. The decision tree model was applied to classify printability factors. Characterization of tablets was done in terms of physicochemical, mechanical and biopharmaceutical characteristics. Correlation between formulation factors, laser speed, and printability was obtained using decision tree model with an accuracy of 80%. FTIR results revealed that there was no interaction between irbesartan and applied excipients. DSC indicated that irbesartan was present in an amorphous form in printed tablets. It was observed that laser speed had a negative effect on weight. Tuning the drug release by laser speed was possible although lactose monohydrate reduced its impact because it was required higher energy for the sintering process. Results suggest that decision tree could be useful tool for predicting the printability of pharmaceutical formulations. Tailoring characteristics of SLS irbesartan tablets by laser speed is possible, however, it needs to be governed by the composition of the whole formulation.","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":"74859321","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}
N. Stevanović, M. Stankovic, Tina P. Andrejević, Darko P Ašanin, Ivana M. Stanojević, Biljana Đ. Glišić
Aromatic nitrogen-containing heterocycles (N-heterocycles) have attracted a considerable attention as scaffolds for compounds, which have an application in different pharmacological areas, ranging from vitamins to different antimicrobial and antitumor agents. In this respect, azoles are of special importance as potent and broad-spectrum agents used for the treatment of many invasive fungal infections. In the present study, the interaction of the clinically used antifungal drug fluconazole (fcz) and its copper(II) and zinc(II) complexes, {[CuCl2(fcz)2].5H2O}n (1) and {[ZnCl2(fcz)2]·2C2H5OH}n (2), with calf thymus DNA (ct- DNA) and bovine serum albumin (BSA) has been investigated. Fluorescence emission spectroscopy was applied for the binding study of complexes 1 and 2 and fcz with ct-DNA and BSA, while cyclic voltammetry was additionally used for investigation of their interactions with ct-DNA. The values of calculated binding constants (KA) of the investigated compounds towards ct-DNA and BSA follow the order fcz < 1 < 2 and 2 < fcz < 1, respectively.
{"title":"DNA AND BSA INTERACTIONS OF COPPER(II) AND ZINC(II) COMPLEXES WITH ANTIFUNGAL AGENT FLUCONAZOLE","authors":"N. Stevanović, M. Stankovic, Tina P. Andrejević, Darko P Ašanin, Ivana M. Stanojević, Biljana Đ. Glišić","doi":"10.46793/iccbi21.399s","DOIUrl":"https://doi.org/10.46793/iccbi21.399s","url":null,"abstract":"Aromatic nitrogen-containing heterocycles (N-heterocycles) have attracted a considerable attention as scaffolds for compounds, which have an application in different pharmacological areas, ranging from vitamins to different antimicrobial and antitumor agents. In this respect, azoles are of special importance as potent and broad-spectrum agents used for the treatment of many invasive fungal infections. In the present study, the interaction of the clinically used antifungal drug fluconazole (fcz) and its copper(II) and zinc(II) complexes, {[CuCl2(fcz)2].5H2O}n (1) and {[ZnCl2(fcz)2]·2C2H5OH}n (2), with calf thymus DNA (ct- DNA) and bovine serum albumin (BSA) has been investigated. Fluorescence emission spectroscopy was applied for the binding study of complexes 1 and 2 and fcz with ct-DNA and BSA, while cyclic voltammetry was additionally used for investigation of their interactions with ct-DNA. The values of calculated binding constants (KA) of the investigated compounds towards ct-DNA and BSA follow the order fcz < 1 < 2 and 2 < fcz < 1, respectively.","PeriodicalId":9171,"journal":{"name":"Book of Proceedings: 1st International Conference on Chemo and BioInformatics,","volume":"138 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2021-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"86824025","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}
V. Simić, Jessica Domitrovic, M. Milošević, B. Milićević, A. Holder, M. Kojic
Cytoreductive surgery (CRS) combined with hyperthermic intraperitoneal chemotherapy (HIPEC) has become an essential part of the management of peritoneal carcinomatosis [1,2]. HIPEC is a cancer treatment procedure that involves filling the abdominal cavity with chemotherapy drugs that have been heated (also known as “hot chemotherapy”). HIPEC is performed after the surgical procedure of removing tumors or lesions from the abdominal area. In the past 30 years, the approach of combining CRS with minimal residual disease and intraperitoneal (IP) chemotherapy emerged as one with a potential for long-term survival. Multiple strategies have been employed to measure the functional peritoneal surface area and determine the required perfusion volume. For that purpose, we have developed a novel computational model (consisted from peritoneal cavity with immersed organs, generated from STL files), with precisely calculated functional peritoneal surface area and cavity volume (for each patient). Using finite element procedure, we have managed to model a heat transfer inside the cavity, coupled with fluid flow. Further, we summarized solutions for velocity and temperature field, obtained using our software package PAK accompanied by the visualization in-house CAD software. Aim is to develop a novel protocol to calculate optimal volume of perfusion that could be easily integrated into the preoperative procedure and to help surgeons to deliver a precise dose of chemotherapy to the peritoneum cavity.
{"title":"COMPUTATIONAL MODEL FOR HEAT TRANSFER COUPLED WITH FLUID FLOW WITHIN PERITONEAL CAVITY","authors":"V. Simić, Jessica Domitrovic, M. Milošević, B. Milićević, A. Holder, M. Kojic","doi":"10.46793/iccbi21.271s","DOIUrl":"https://doi.org/10.46793/iccbi21.271s","url":null,"abstract":"Cytoreductive surgery (CRS) combined with hyperthermic intraperitoneal chemotherapy (HIPEC) has become an essential part of the management of peritoneal carcinomatosis [1,2]. HIPEC is a cancer treatment procedure that involves filling the abdominal cavity with chemotherapy drugs that have been heated (also known as “hot chemotherapy”). HIPEC is performed after the surgical procedure of removing tumors or lesions from the abdominal area. In the past 30 years, the approach of combining CRS with minimal residual disease and intraperitoneal (IP) chemotherapy emerged as one with a potential for long-term survival. Multiple strategies have been employed to measure the functional peritoneal surface area and determine the required perfusion volume. For that purpose, we have developed a novel computational model (consisted from peritoneal cavity with immersed organs, generated from STL files), with precisely calculated functional peritoneal surface area and cavity volume (for each patient). Using finite element procedure, we have managed to model a heat transfer inside the cavity, coupled with fluid flow. Further, we summarized solutions for velocity and temperature field, obtained using our software package PAK accompanied by the visualization in-house CAD software. Aim is to develop a novel protocol to calculate optimal volume of perfusion that could be easily integrated into the preoperative procedure and to help surgeons to deliver a precise dose of chemotherapy to the peritoneum cavity.","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":"91530026","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}
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