Book of Proceedings: 1st International Conference on Chemo and BioInformatics,最新文献_第3页

THE PREDICTION ACCURACY OF 1H AND 13C NMR CHEMICAL SHIFTS OF COUMARIN DERIVATIVES BY CHEMO/BIOINFORMATICS METHODS 化学/生物信息学方法预测香豆素衍生物1h和13c核磁共振化学位移的准确性

Book of Proceedings: 1st International Conference on Chemo and BioInformatics, Pub Date : 2021-01-01 DOI: 10.46793/iccbi21.422b

D. Bešlo, M. Molnár, D. Agić, S. Roca, B. Lučić

{"title":"THE PREDICTION ACCURACY OF 1H AND 13C NMR CHEMICAL SHIFTS OF COUMARIN DERIVATIVES BY CHEMO/BIOINFORMATICS METHODS","authors":"D. Bešlo, M. Molnár, D. Agić, S. Roca, B. Lučić","doi":"10.46793/iccbi21.422b","DOIUrl":"https://doi.org/10.46793/iccbi21.422b","url":null,"abstract":"In plant biochemistry and physiology, coumarins are known as antioxidants, enzyme inhibitors and precursors of toxic substances. Nuclear magnetic resonance (NMR) spectra are primary sources of molecular structural data. NMR provides detailed information about the local environment of the atom which can be used to determine the atomic connectivity, stereochemistry, and molecular conformation. For many years the molecular structure has been determined by NMR spectroscopy and chemical shifts are determined manually with the help of computer programs. However, recent progress in computational chemistry and chemo/bioinformatics opened the possibility for the prediction of chemical shifts (especially those of 1H and 13C nuclei) of new chemicals. We analyzed the accuracy of three available chemoinformatics methods developed for the prediction of 1H and 13C chemical shifts based on deep neural networks CASCADE [1], an older prediction method based on classical neural networks NMRshiftDB [2,3], and group-contribution method in ChemDraw [4]. The mean absolute errors (MAEs) in the prediction of NMR shifts of four newly synthesized coumarins [5] by CASCADE, NMRshiftDB and ChemDraw are (respectively) 0.39, 0.65 and 0.32 ppm for 1H, and 1.5, 6.5 and 2.3 ppm for 13C atoms, shoving relatively big differences between these prediction methods.","PeriodicalId":9171,"journal":{"name":"Book of Proceedings: 1st International Conference on Chemo and BioInformatics,","volume":"74 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2021-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"75990627","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}

引用次数: 0

ANTIBIOFILM ACTIVITY OF SELECTED PLANT SPECIES 选定植物的抗生物膜活性

Book of Proceedings: 1st International Conference on Chemo and BioInformatics, Pub Date : 2021-01-01 DOI: 10.46793/iccbi21.280t

Jelena N. Terzić, M. Stanković, O. Stefanović

{"title":"ANTIBIOFILM ACTIVITY OF SELECTED PLANT SPECIES","authors":"Jelena N. Terzić, M. Stanković, O. Stefanović","doi":"10.46793/iccbi21.280t","DOIUrl":"https://doi.org/10.46793/iccbi21.280t","url":null,"abstract":"Bacterial biofilm is a complex community of bacterial cells enclosed in a polymer matrix and attached to a biotic or abiotic substrate. In this living form the bacteria are more resistant to antimicrobial agents than in the form of planktonic cells. Biofilm is a common cause of chronic infections in humans, so due to the growing resistance to antibiotics, alternative methods for controlling infections using medicinal plants have been proposed. In this study, the antibiofilm activity of ethanol and acetone extracts of plants Lamium album, Achillea millefolium and Agrimonia eupatoria against eight clinical isolates of human pathogenic bacteria was examined. Inhibition of biofilm formation was demonstrated using the crystal violet test and the effect on metabolic activity was confirmed by the use of resazurin dye test. Ethanol extract of L. album showed the greatest activity against P. aeruginosa (PA9) at a concentration of 20 mg/ml (> 80% of inhibition), while acetone extract acted at a concentration of 5 mg/ml (≥ 18%) against Klebsiella sp. (K9). At a concentration of 10 mg/ml, the ethanol extract of A. millefolium was effective against E. coli (E16) and P. aeruginosa (PA8) (> 70%), while the acetone extract was effective at 2.5 mg/ml (> 80%) against E. coli (E16). Ethanol and acetone extracts of A. eupatoria were effective at a concentration of 10 mg/ml (> 50%) against E. coli (E16). The antibiofilm activity of the tested plant extracts on certain clinical isolates indicates their great potential in the treatment of infections caused by biofilm-producing bacteria.","PeriodicalId":9171,"journal":{"name":"Book of Proceedings: 1st International Conference on Chemo and BioInformatics,","volume":"53 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2021-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"76820306","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}

引用次数: 1

SYNTHESIS AND BIOLOGICAL ACTIVITY OF THE NEW PINCER TYPE RUTHENIUM(III) COMPLEX 新型钳型钌(iii)配合物的合成及生物活性研究

Book of Proceedings: 1st International Conference on Chemo and BioInformatics, Pub Date : 2021-01-01 DOI: 10.46793/iccbi21.316rs

Ana Rilak Simović, D. Lazić, Milica Međedović, D. Ćoćić, B. Petrović

{"title":"SYNTHESIS AND BIOLOGICAL ACTIVITY OF THE NEW PINCER TYPE RUTHENIUM(III) COMPLEX","authors":"Ana Rilak Simović, D. Lazić, Milica Međedović, D. Ćoćić, B. Petrović","doi":"10.46793/iccbi21.316rs","DOIUrl":"https://doi.org/10.46793/iccbi21.316rs","url":null,"abstract":"We synthesized and characterized the ruthenium(III) pincer-type complex [RuCl3(H2Lt-Bu] (H2Lt- Bu = 2,6-bis(5-tert-butyl-1H-pyrazol-3-yl)pyridine, 1) by elemental analysis, IR and UV-Vis spectroscopy, and mass spectrometry (MS) method ESI Q-TOF. For comparison reason, we also studied ruthenium(III) terpyridine complexes of the general formula [Ru(N-N-N)Cl3] where N-N-N = 4′-chloro- terpyridine (Cl-tpy; 2) or 4′-chlorophenyl-terpyridine (Cl-Ph-tpy; 3). Kinetic study of the substitution reactions of 1–3 with biomolecules showed that the rate constants depend on the properties of the spectator ligand and the nature of the entering nucleophile. To gain further insight into the reactivity of ruthenium complexes with potential biological targets, we examined the interactions of 1 – 3 with DNA and HSA. The DNA/HSA binding study showed that in comparison to complex 1 (bis– pyrazolylpyridine), the other two (2 and 3) terpyridine complexes had a slightly better binding affinity to calf thymus DNA (CT DNA), while in the case of human serum albumin (HSA), complex 1 exhibited the most strong quenching ability.","PeriodicalId":9171,"journal":{"name":"Book of Proceedings: 1st International Conference on Chemo and BioInformatics,","volume":"52 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2021-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"90656157","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}

引用次数: 0

DNA PROTECTIVE ACTIVITY OF TWO SPECIES OF THE „SCROPHULARIA“ GENUS 2021ICCBIKG (2021) “玄伞”属两种植物DNA保护活性的研究

Book of Proceedings: 1st International Conference on Chemo and BioInformatics, Pub Date : 2021-01-01 DOI: 10.46793/iccbi21.218m

S. Matić, P. Mašković, Katarina Šipovac

引用次数: 0

ENGINEERING A MICROFLUDIC PLATFORM AS A PRE-CLINICAL MODEL FOR BIOMEDICAL APPLICATIONS 设计微流体平台作为生物医学应用的临床前模型

Book of Proceedings: 1st International Conference on Chemo and BioInformatics, Pub Date : 2021-01-01 DOI: 10.46793/iccbi21.259m

Nevena Milivojević, D. Caballero, M. Carvalho, M. Zivanovic, N. Filipovic, Rui R Reis, J. Oliveira

{"title":"ENGINEERING A MICROFLUDIC PLATFORM AS A PRE-CLINICAL MODEL FOR BIOMEDICAL APPLICATIONS","authors":"Nevena Milivojević, D. Caballero, M. Carvalho, M. Zivanovic, N. Filipovic, Rui R Reis, J. Oliveira","doi":"10.46793/iccbi21.259m","DOIUrl":"https://doi.org/10.46793/iccbi21.259m","url":null,"abstract":"Further technological advances are in great need for improving our understanding about critical biological and fundamental pathological processes, such as tissue development and cancer progression, or for the discovery and screening of novel pharmacological drugs. Preclinical experimentation demands for highly reliable and physiologically-relevant systems capable of recapitulating the complex human physiology. Traditional in vitro models, albeit widely employed, fail to reproduce the complexity of the native scenario with cells displaying aberrant gene expressions. Similarly, in vivo animal models, such as mice, poorly mimic the human condition and are ethically questionable. During the last decades, a new paradigm in preclinical modelling has emerged aiming to solve the limitations of the aforementioned methods. The combination of advanced tissue engineering, nanotechnology, and cell biology has resulted in the development of cutting-edge microfluidics-based models with an unprecedented ability to recreate within a microfluidic device the native habitat of cells within a microengineered chip. A diverse variety of micro- and bio-fabrication techniques is available for the development of microfluidic devices. Among all them, UV-photolithography and soft lithography is the considered the gold-standard method for the fabrication of chips due to its simplicity, versatility, and rapid prototyping. In this work, we describe the step-by-step fabrication procedure of a microfluidic chip by UV-photolithography and replica molding and discuss about their potential applications in the biomedical field.","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":"85072492","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}

引用次数: 0

SYNTHESIS AND CHARACTERIZATION OF PALLADIUM (II)–2- (AZIDOMETHYL)CYCLOPROPANE-1,1-DICARBOXYLIC ACID COMPLEX 钯(ii) - 2-(叠氮多甲基)环丙烷-1,1-二羧酸配合物的合成与表征

Book of Proceedings: 1st International Conference on Chemo and BioInformatics, Pub Date : 2021-01-01 DOI: 10.46793/iccbi21.297k

M. Kostić, V. Divac, Sven Mangelinckx

{"title":"SYNTHESIS AND CHARACTERIZATION OF PALLADIUM (II)–2- (AZIDOMETHYL)CYCLOPROPANE-1,1-DICARBOXYLIC ACID COMPLEX","authors":"M. Kostić, V. Divac, Sven Mangelinckx","doi":"10.46793/iccbi21.297k","DOIUrl":"https://doi.org/10.46793/iccbi21.297k","url":null,"abstract":"The discovery that palladium complexes possess a wide range of biological activities (from antitumor, -viral, -malarial, -fungal to antimicrobial activities) encourages further research in this scientific field. Herein we describe the synthesis and characterization of a novel palladium (II) complex, using [Pd(dien)Cl]Cl and 2-(azidomethyl)cyclopropane-1,1-dicarboxylic acid (azmcpda) as a ligand. [Pd(dien)Cl]Cl was selected as a starting material taking into consideration its importance as a model for the investigation of the substitution reactions in coordination chemistry and a deeper understanding of the biological activities of some structurally similar compounds. The ligand compound was synthesized by the procedure described in the literature. It is noteworthy to mention that 2- (azidomethyl)cyclopropane-1,1-dicarboxylic acid presents the precursor for the synthesis of 2- (aminomethyl)cyclopropane-1,1-dicarboxylic acid, as an example of the constrained γ-amino dicarboxylic acids. The synthesis was achieved by the conversion of the ligand compound into the corresponding sodium dicarboxylate salt and subsequent treatment with [Pd(dien)Cl]Cl (pH maintained between 6-7). The IR and NMR spectra, as well as elemental analysis have confirmed that the Na[Pd(dien)(azmcpda)]. H2O species was formed and that coordination of the ligand compound to the metal ion was established through carboxylate oxygen donor atom.","PeriodicalId":9171,"journal":{"name":"Book of Proceedings: 1st International Conference on Chemo and BioInformatics,","volume":"32 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2021-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"85116796","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}

引用次数: 0

SPECTROSCOPIC AND QUANTUM-CHEMICAL INVESTIGATION OF TESTOSTERONE PROPIONATE, A COMMONLY MISUSED ANABOLIC STEROID 一种常被误用的合成代谢类固醇丙酸睾酮的光谱和量子化学研究

Book of Proceedings: 1st International Conference on Chemo and BioInformatics, Pub Date : 2021-01-01 DOI: 10.46793/iccbi21.450r

Nikola Ristivojević, D. Dimić, Marko Đošić, Stefan Mišić, Anđela Gavran, Jelena Đorović Jovanović, Jasmina M. Dimitrić Marković

{"title":"SPECTROSCOPIC AND QUANTUM-CHEMICAL INVESTIGATION OF TESTOSTERONE PROPIONATE, A COMMONLY MISUSED ANABOLIC STEROID","authors":"Nikola Ristivojević, D. Dimić, Marko Đošić, Stefan Mišić, Anđela Gavran, Jelena Đorović Jovanović, Jasmina M. Dimitrić Marković","doi":"10.46793/iccbi21.450r","DOIUrl":"https://doi.org/10.46793/iccbi21.450r","url":null,"abstract":"Anabolic steroids are a group of commonly counterfeit substances used by individuals who want to gain weight and muscles. Testosterone propionate (TP), an ester analog of testosterone, belongs to this group and its spectroscopic analysis is important especially when it is improperly labeled and misused. In this contribution quantum chemical methods, at the B3LYP/6- 311++G(d,p) level of theory, were applied for the prediction of the vibrational (IR and Raman) and UV-VIS spectra of TP. The applicability of the chosen level of theory was proven based on the comparison between experimental and theoretical bond lengths and angles. The most prominent bands in the IR and Raman spectra were assigned and correlated with the calculated ones. The electronic spectra were also analyzed and the assignments were made based on the Time-Dependent Density Functional Theory (TD-DFT) calculations. The orbitals included in the most intense transitions were visualized and possible solvent effects were discussed. The presented results proved the applicability of the DFT methods for the prediction of spectra that could lead to the counterfeit substances determination.","PeriodicalId":9171,"journal":{"name":"Book of Proceedings: 1st International Conference on Chemo and BioInformatics,","volume":"79 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2021-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"84089759","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}

引用次数: 0

RHEOLOGICAL BEHAVIOR AND MECHANICAL PROPERTIES OF RUBBER COMPOSITES BASED ON NATURAL RUBBER LOADED WITH MINERAL OILS AND PYROLYTIC CARBON BLACK 以矿物油和热解炭黑为负载的天然橡胶为基础的橡胶复合材料的流变行为和力学性能

Book of Proceedings: 1st International Conference on Chemo and BioInformatics, Pub Date : 2021-01-01 DOI: 10.46793/iccbi21.173s

Sonja Stojanov, M. Jovičić, I. Bobinac, Olga M. Govedarica, J. Pavličević, Julijana Blagojević, Dragan D. Govedarica, O. Bera

{"title":"RHEOLOGICAL BEHAVIOR AND MECHANICAL PROPERTIES OF RUBBER COMPOSITES BASED ON NATURAL RUBBER LOADED WITH MINERAL OILS AND PYROLYTIC CARBON BLACK","authors":"Sonja Stojanov, M. Jovičić, I. Bobinac, Olga M. Govedarica, J. Pavličević, Julijana Blagojević, Dragan D. Govedarica, O. Bera","doi":"10.46793/iccbi21.173s","DOIUrl":"https://doi.org/10.46793/iccbi21.173s","url":null,"abstract":"This paper aims to investigate the effect of the addition of mineral oil and pyrolytic carbon black on crosslinking the natural rubber and the mechanical properties of the crosslinked products. A rheometer determined curing characteristics at a temperature of 150 °C. The mechanical properties of prepared vulcanized composites were determined. By adding mineral oil to rubber compounds, the vulcanization reaction starts later, and it takes slightly more time to achieve the optimal vulcanization time. The addition of mineral oil to the rubber mixture achieves better dispersion of pyrolytic carbon blacks in the matrix and thus increases the physical interaction between the filler and rubber. Pyrolytic carbon black (pCB) is obtained by recycling waste products and contains a higher proportion of impurities. Due to impurities, PCB has a smaller surface area for the physical adsorption of rubber molecules than standard carbon black, and it can be assumed that this has led to a decrease in the crosslinking density. The addition of mineral oil to rubber compounds results in a slight reduction in mechanical properties. The type of carbon black has a much more significant influence on the mechanical properties of vulcanized composites based on natural rubber.","PeriodicalId":9171,"journal":{"name":"Book of Proceedings: 1st International Conference on Chemo and BioInformatics,","volume":"31 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2021-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"88152786","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}

引用次数: 0

ELECTROCHEMICAL INVESTIGATION OF 2-THIOHYDANTOIN DERIVATIVES AS CORROSION INHIBITORS FOR MILD STEEL IN ACIDIC MEDIUM 2-硫代氢妥英衍生物在酸性介质中作为低碳钢缓蚀剂的电化学研究

Book of Proceedings: 1st International Conference on Chemo and BioInformatics, Pub Date : 2021-01-01 DOI: 10.46793/iccbi21.157s

P. Stanić, N. Vukićević, V. Cvetković, M. Pavlovic, S. Dimitrijević, Biljana M Šmit

引用次数: 0

GALLIC ACID HYDRAZONES: ‘IN SILICO’ INHIBITION OF THIOREDOXIN REDUCTASE 没食子酸腙:硫氧还蛋白还原酶的“硅”抑制

Book of Proceedings: 1st International Conference on Chemo and BioInformatics, Pub Date : 2021-01-01 DOI: 10.46793/iccbi21.320b

Jovica Branković, V. Milovanović, Z. Petrović, V. Petrović

引用次数: 0