Book of Proceedings: 1st International Conference on Chemo and BioInformatics,最新文献

{"title":"CYTOTOXIC ACTIVITY AND MOLECULAR DOCKING STUDY OF 4- SUBSTITUTED FLAVYLIUM SALT","authors":"D. Milenkovic, M. Zivanovic, M. Dekić, Marijana Stanojević Pirković, Jelena R. Đorović Jovanović","doi":"10.46793/iccbi21.466m","DOIUrl":"https://doi.org/10.46793/iccbi21.466m","url":null,"abstract":"In the present manuscript, the cytotoxic activity of flavylium cation substituted at 4- position with phenyl (FC-4Ph) was tested to two cells lines (human colorectal carcinoma, HCT-116, and human fibroblast lung, MRC-5). In vitro cytotoxicity experiments were performed to elucidate the possible anticancer activity of tested substance. Investigated compound did not show cytotoxic effect on HCT-116 after 24 h, while after 72 h exerted significant effect. A significant selectivity towards colorectal carcinoma cells was observed. On the other hand, this compound did not show any effect on MRC-5 cell line. The molecular interactions between receptor tyrosine kinase (RTK) and title compound was examined. The crystal structure of investigated receptor RTK was downloaded from Protein Data Bank. The native bound ligand ((E)-[4-(3,5-difluorophenyl)-3H-pyrrolo[2,3-b]pyridin-3-ylidene](3- methoxyphenyl)methanol was extracted from receptor and binding pocket analysis was performed. Re-docking was carried out with the FC-4Ph in order to generate the same docking pose as found in co-crystallized form of receptor. The obtained results of revealed that investigated compound binds at the same binding pockets to RTK, as well as native bound ligand, by weak non-covalent interactions. The most prominent interactions are hydrogen bonds, π-alkyl, and π-π interactions. The preliminary results suggest that investigated compound showed good binding affinity against RTK, as evident from the free binding energy (ΔGbind in kJ/mol).","PeriodicalId":9171,"journal":{"name":"Book of Proceedings: 1st International Conference on Chemo and BioInformatics,","volume":"58 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2021-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"77881737","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}

{"title":"THE SIMULATION MODELLING METHODS FOR ORGANIZATION OF THE ONCOLOGY PATIENTS ROUTING","authors":"J. Zuenkova, D. Kicha","doi":"10.46793/iccbi21.247z","DOIUrl":"https://doi.org/10.46793/iccbi21.247z","url":null,"abstract":"Patient routing is a key tool for ensuring the availability and quality of cancer care, ensuring early detection of pathology and timely treatment. Mathematical and simulation modeling methods allow to predict the bottlenecks of patient flows and plan the optimal distribution of healthcare resources. Goal to optimize patients’ pathways for oncology care using the simulation modelling methods. Materials and methods Patient routing was presented in the logic of discrete events, the average resource utilization, the patient’s stay time were described, the bottlenecks of the system were determined. Simulation modeling methods were used to build the optimal organization of oncology care services in the region. Results The average waiting time at the pre-hospital stage was 10 days, the average hospitalization time for X-ray therapy was 24 bed days, the throughput of the X-ray therapy room was 6 patients per week, the average duration of the X-ray therapy session per patient was 10 minutes. With the help of simulation modeling methods, a multimodal system of oncodermatology care was created and put into practice, which allowed to reduce the patient’s waiting time for treatment to 0.7 days, increasing the throughput of the entire system.","PeriodicalId":9171,"journal":{"name":"Book of Proceedings: 1st International Conference on Chemo and BioInformatics,","volume":"49 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2021-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"79775602","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}

{"title":"CHLOROGENIC ACID – APPLICATION OF CONTEMPORARY DENSITY FUNCTIONALS TO A SINGLE MOLECULE","authors":"S. Marković, Jelena Tošović","doi":"10.46793/iccbi21.081m","DOIUrl":"https://doi.org/10.46793/iccbi21.081m","url":null,"abstract":"Although chlorogenic acid (5-O-caffeoylquinic acid, 5CQA) is a dietary phenol known for its pharmacological and nutritional properties, its structural features and mechanisms of oxidative action have not been completely elucidated. Clarification of the 5CQA structure was conducted by comparing the experimental and simulated IR, Raman, 1H-NMR, 13C-NMR, and UV spectra. For this purpose, a comprehensive conformational analysis of 5CQA was performed to reveal its most stable conformations in the gas-state and solution. Excellent agreement between all experimental and simulated spectra indicates correct arrangement of the atoms in the 5CQA molecule. In addition, the most stable conformation in solution coincides with that predicted with sophisticated NMR experiments. The quantum mechanics–based test for overall free-radical scavenging activity was applied for the investigation of antioxidative capacity of 5CQA relative to trolox (6-hydroxy-2,5,7,8- tetramethylchroman-2-carboxylic acid, Tx) as a reference compound. Hydrogen atom transfer (HAT), radical adduct formation (RAF), sequential proton loss electron transfer (SPLET), and single electron transfer – proton transfer (SET-PT) reactions of 5CQA and Tx with HO· and CH3OO· radicals were examined in benzene, pentyl ethanoate, and basic aqueous solutions. In non-polar solvents 5CQA reacts with HO· via HAT and RAF mechanisms, whereas HAT is the only reaction pathway with CH3OO·. At physiological conditions 5CQA exists in the form of monoanion and dianion. Both anionic forms undergo only HAT mechanism with CH3OO·. With HO·, the anions conform to the HAT, RAF, SPLET, and SET-PT mechanisms. Because all reactions of dianion are diffusion controlled, its contribution to scavenging HO· is comparable to that of more abundant monoanion. The calculated rate constant for overall reaction of 5CQA with HO· is in perfect agreement with the corresponding experimental value. The order of reactivity toward selected free radicals is the same in nonpolar and polar solutions: in comparison to Tx, 5CQA is more reactive toward HO·, but less reactive toward CH3OO·. Very good agreement between the experimental and calculated results confirms the ability of contemporary density functionals to quantify subtle physico-chemical interactions.","PeriodicalId":9171,"journal":{"name":"Book of Proceedings: 1st International Conference on Chemo and BioInformatics,","volume":"38 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2021-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"75657212","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}

{"title":"MOLECULAR DOCKING AND MOLECULAR DYNAMICS STUDIES OF THE INTERACTION BETWEEN COUMARIN-NEUROTRANSMITTER DERIVATIVES AND CARBONIC ANHYDRASE IX","authors":"D. Dimić, D. Milenkovic, Edina H. Avdović, G. Kaluđerović, Jasmina M. Dimitrić Marković","doi":"10.46793/iccbi21.056d","DOIUrl":"https://doi.org/10.46793/iccbi21.056d","url":null,"abstract":"Novel biologically active compounds can be obtained by the structural modification of coumarins. In this contribution, five new derivatives of 4-hydroxycoumarin with tyramine, octopamine, norepinephrine, 3-methoxytyramine, and dopamine were obtained. Their structures were optimized based on the previously obtained crystal structure of the 4-hydroxycoumarin-dopamine derivative. The special emphasis was put on the effect of various substituents on the structure of obtained compounds and intramolecular interactions governing the stability. To investigate their possible antitumor activity, molecular docking and molecular dynamics simulations were performed with Carbonic anhydrase, a prognostic factor in several cancers, and compared to the native ligand, 5-acetamido-1,3,4-thiadiazole- 2-sulfonamide. The results have shown that all of the coumarin-neurotransmitter derivatives bind to the active pocket of protein with the binding energies higher than for the native ligand. The main contributions to the binding energies were discussed. The Root Mean Square Deviation (RMSD), Root Mean Square Fluctuation (RMSF), and Radius of gyration (Rg), as results of MD simulations, were used to predict the activity of compounds towards chosen protein. The highest MD binding energies were obtained for the derivatives with dopamine and 3-methoxytyramine, with the van der Waals interaction and hydrogen bonds being the most important contributors.","PeriodicalId":9171,"journal":{"name":"Book of Proceedings: 1st International Conference on Chemo and BioInformatics,","volume":"13 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2021-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"80795220","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}

{"title":"OVERVIEW OF PHANTOMS IN DOSIMETRY AND RADIATION PROTECTION","authors":"Milena Živković, D. Nikezic, T. Miladinović, D. Krstić","doi":"10.46793/iccbi21.141z","DOIUrl":"https://doi.org/10.46793/iccbi21.141z","url":null,"abstract":"In this paper, the characteristics of phantoms from their origin to the latest species are considered. With the development of technique and technology, the characteristics of phantoms have also been improved, whose importance in monitoring human health is extremely important. The first species were adapted to certain nations and precisely constructed so that sizes such as the height and mass of the phantoms were appropriate and represented the real inhabitants of those areas, that is, the inhabitants of America and Japan. Later, female, children’s phantoms were formed, as well as phantoms of pregnant women in different stages of pregnancy. The latest generations of phantoms, voxel, and mesh phantoms, represent realistic presentations of the human body and are applied in dosimetry and radiation protection in different areas, as well as in different irradiation conditions. The International Commission on Radiation Protection – ICRP continuously studies data on radiation doses and effects and issues appropriate protection recommendations and promotes phantoms that represent the human body and organs of great importance for the occurrence of cancer.","PeriodicalId":9171,"journal":{"name":"Book of Proceedings: 1st International Conference on Chemo and BioInformatics,","volume":"75 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":"77387326","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}

{"title":"DESCRIPTION OF CHITOSANE GRAFTED ACRYLIC ACID BASED HYDROGEL SWELLING KINETICS AND THEIR USE IN NEW DESIGNED SYSTEM","authors":"T. Erceg, Gaja Brakus, D. Kojić, N. Vukić, V. Teofilović, Jelena Tanasić, I. Ristić","doi":"10.46793/iccbi21.418e","DOIUrl":"https://doi.org/10.46793/iccbi21.418e","url":null,"abstract":"Chitosan based hydrogel was synthesized via free-radical polymerization in a two-step procedure, after modification of chitosan by acrylic acid. Dynamic swelling test was carried out in distilled water at room temperature. Swelling kinetics was modeling using the principle of assuming the equation for a swelling ratio-time empirical dependence. Using regression analysis in this way gives the possibility for simpler determination of swelling ratio-time empirical dependence, knowing the graph functions. Obtained hydrogel was used for preparation of new bilayer hydrogel system which has potential application in wound dressing systems and other fields where pH sensitivity and improved mechanical properties of biopolymers are required in framework of green, cost-effective process.","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":"76967049","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}

{"title":"DEVELOPING OF MATLAB APPLICATION FOR DETERMINING THE REACTION KINETICS OF RUBBER VULCANIZATION PROCESS","authors":"Dario Balaban, Jelena Lubura, P. Kojić, J. Pavličević, Bojana Ikonić, O. Bera","doi":"10.46793/iccbi21.101b","DOIUrl":"https://doi.org/10.46793/iccbi21.101b","url":null,"abstract":"Rubber vulcanization is kinetically a complex process, since it consists of two simultaneous reactions: curing and degradation. To determine reaction kinetics, it is necessary to determine a kinetic model which describes the process adequately. Proposed kinetic model has six adjustable parameters. In order to determine kinetic parameters of the proposed kinetic model, commercially available rubber gum was used. Oscillating disc rheometer was used to investigate experimental dependence of torque on time, at six temperatures in the range from 130 to 180 °C, with a step of 10 °C. Matlab application, built via App Designer feature, was developed in order to fit the experimental data to the proposed kinetic model. Developed Matlab application, consisting of two tabs, enables user to upload raw rheometer data, perform manual fitting or automatic fitting (manual or automatic estimation of initial values of adjustable parameters), test the effect of constant values of some kinetic parameters on the overall quality of fit, visualize the dependence of kinetic parameters on temperature and to determine the values of Arrhenius expression for curing and degradation process. Both fitting methods were proven to be efficient; overall determination coefficient and MAPE value for automatic and manual fitting methods were >0.99 and <1%, and >0.999 and <1%, respectively. Arrhenius parameters were also determined with high accuracy (R2>0.98). Developed application enables simple and efficient determination of kinetic parameters by means of different fitting methods, simultaneous fitting of data on all temperatures, and testing the effect of constant kinetic parameters values on fitting results","PeriodicalId":9171,"journal":{"name":"Book of Proceedings: 1st International Conference on Chemo and BioInformatics,","volume":"10 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2021-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"78276944","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}

{"title":"COMPUTATIONAL MODELING OF INTRAOCULAR DRUG TRANSPORT","authors":"M. Milošević, N. Di Trani, V. Simić, A. Grattoni, M. Kojic","doi":"10.46793/iccbi21.068m","DOIUrl":"https://doi.org/10.46793/iccbi21.068m","url":null,"abstract":"In this work we present computational model for intraocular drug transport using coupled convective-diffusive equations. Model can simulate drug transport using either injection or by state of the art implant devices. We are using Navier-Stokes equation for fluid flow in vitreous humor, and composite smeared finite element (CSFE) for convection in rest of the eye and also for diffusion within the whole model. CSFE takes into account blood vessel properties, such as hydraulic and diffusive components. User interface tool CAD for pre- and post- processing is constructed which enables generation of geometries for patient specific purposes. Computational model provides results in a form convenient for investigation of effects of the drugs on different diseases, such as diabetic macular edema, uveitis, etc. This computational platform has potentials to become a powerful tool for optimization of therapies and simulation of different drugs.","PeriodicalId":9171,"journal":{"name":"Book of Proceedings: 1st International Conference on Chemo and BioInformatics,","volume":"76 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2021-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"85736948","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}

{"title":"SEARCH PROCEDURE AND DATA EXTRACTION FOR META-ANALYSIS IN BIOMEDICAL RESEARCH","authors":"J. Obradovic, V. Jurišić","doi":"10.46793/iccbi21.190o","DOIUrl":"https://doi.org/10.46793/iccbi21.190o","url":null,"abstract":"The meta-analysis provides a unique scientific conclusion with precise statistical analysis of pooled data extracted from previously reported relevant studies. That gives a better insight into the current issue with more statistical certainty than any single study observation in biomedical research. Occasionally, meta-analyses don’t provide a precise time for each step of the search strategy. The complete meta-analysis procedure is usually time-consuming, with 6-18 months reported, but it depends on the numbers of collected articles manually reviewed by two or more researchers to prevent potential bias. The purpose of this paper was to present a part of meta-analysis research with a focus on a timeline manner for extraction procedure and suggestions for preparing the database of collected articles. PRISMA guidelines were followed, and Pub Med, Scopus, and ISI Web of Science for the search were used. EndNote reference manager v.7 and Microsoft Excel 2007 were used for base preparation. Results showed that the final reference number was 4918, and 99.88% of them were excluded. A month was necessary for the search of the electronic databases. For reading titles and abstracts and extracting the papers was needed the fourth month. A month was needed for an additional search of bibliographies of the eligible papers. Even with the dedication of the team of reviewers, it is hard to predict the exact time for conducting the meta-analysis, indeed. Our results could be applicable in planning the potential systematic reviews, with or without meta-analysis, and overcoming the obstacles in the single database preparation.","PeriodicalId":9171,"journal":{"name":"Book of Proceedings: 1st International Conference on Chemo and BioInformatics,","volume":"88 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2021-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"74038075","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}

{"title":"PHYTO-MEDIATED SYNTHESIS OF SILVER NANOPARTICLES USING AQUEOUS EXTRACT OF „BUGLOSSOIDES PURPUROCAERULEA“ (BORAGINACEAE) AND THEIR BIOACTIVITY","authors":"Jelena S. Katanić Stanković, N. Srećković, V. Mihailović","doi":"10.46793/iccbi21.359ks","DOIUrl":"https://doi.org/10.46793/iccbi21.359ks","url":null,"abstract":"In this study, silver nanoparticles (AgNPs) have been synthesized using the aqueous extract of the aerial parts of B. purpurocaerulea, collected in Serbia. B. purpurocaerulea silver nanoparticles (Bp– AgNPs) synthesis was confirmed using UV-Vis spectroscopy and Fourier Transform Infrared Spectroscopy (FTIR). The biological potential of synthesized Bp-AgNPs was evaluated in vitro using ABTS assay for determining free radical scavenging potential and microdilution method for analysis of antimicrobial properties. Bp-AgNPs showed high antioxidant activity similar to Bp-extract, comparable to BHT. The synthesized nanoparticles exerted remarkable antibacterial effects, with minimal inhibitory concentration (MIC) values below 20 µg/mL. In the case of some bacterial strains, the results of Bp– AgNPs were comparable or similar to standard antibiotic erythromycin. The antifungal activity of Bp– AgNPs was moderate for most of the used strains. Nevertheless, several fungi were resistant to the NPs action, while two tested Penicillium species were extremely sensitive on Bp-AgNPs with MIC lower than 40 µg/mL. The antimicrobial properties of Bp-AgNPs can be useful for the development of new NPs-containing products.","PeriodicalId":9171,"journal":{"name":"Book of Proceedings: 1st International Conference on Chemo and BioInformatics,","volume":"18 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2021-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"80242889","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}