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

DIVERSITY OF EARTHWORMS (CLITELLATA: OLIGOCHAETA) FROM SERBIAN SIDE OF ŠAR MOUNTAIN Šar山塞尔维亚一侧蚯蚓的多样性(cliitellata: oligochaeta)

Book of Proceedings: 1st International Conference on Chemo and BioInformatics, Pub Date : 2021-01-01 DOI: 10.46793/iccbi21.198s

J. Sekulić, M. Stojanović, Tanja B. Trakić, S. Radosavljević, Filip Popović

{"title":"DIVERSITY OF EARTHWORMS (CLITELLATA: OLIGOCHAETA) FROM SERBIAN SIDE OF ŠAR MOUNTAIN","authors":"J. Sekulić, M. Stojanović, Tanja B. Trakić, S. Radosavljević, Filip Popović","doi":"10.46793/iccbi21.198s","DOIUrl":"https://doi.org/10.46793/iccbi21.198s","url":null,"abstract":"This paper presents the currently known records on the diversity of earthworm fauna on Šar Mountain. The Šar Mt. is located in the south part of Serbia and is a part of the Šar-Pindus Mountain system. The complete list of present taxa of the family Lumbricidae in the researches area was formed by reviewing data from old collections, relevant literary sources and by its own field research in the period from 2019 to 2020. The list comprises 24 taxa, belonging to 10 genera of the family Lumbricidae. The genera with the largest number of the registered taxa are Dendrobaena (7) and Aporrectodea (5), while the genera Bimastos, Eiseniella, Helodrilus, Octodrilus and Octolasion are represented by one taxon. With respect to the zoogeographical analysis, the majority of the recorded taxa belong to the group of peregrine species (12). The endemic species are represented by two taxa and belong to the genera Dendrobaena and Helodrilus. The Balkan endemic subspecies Helodrilus balcanicus plavensis (Karaman, 1972) and illyric Dendrobaena illyrica (Cognetti, 1906), were recorded on new sites from the Šar Mt., that represent the southernmost limits of the geographical range of these species at the moment.","PeriodicalId":9171,"journal":{"name":"Book of Proceedings: 1st International Conference on Chemo and BioInformatics,","volume":"8 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2021-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"73630154","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 PLATINUM(II/IV) COMPLEXES WITH 2-AMINO-5-METHYL-4-PHENYLTHIAZOLE 2-氨基-5-甲基-4-苯噻唑铂(ii / iv)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/iccbi21.339s

D. Stojković, V. Jevtić, Đ. Petrović, Sandra S. Jovičić Milić, N. Vukovic, Milena D. Vukić, B. Stojanovic

引用次数: 0

APPLICATION OF ARTIFICIAL INTELLIGENCE-BASED IMAGE ANALYSIS IN BIOINFORMATICS 基于人工智能的图像分析在生物信息学中的应用

Book of Proceedings: 1st International Conference on Chemo and BioInformatics, Pub Date : 2021-01-01 DOI: 10.46793/iccbi21.047c

Z. Car, N. Anđelić, I. Lorencin, J. Musulin, D. Štifanić, Sandi Baressi Baressi Šegota

{"title":"APPLICATION OF ARTIFICIAL INTELLIGENCE-BASED IMAGE ANALYSIS IN BIOINFORMATICS","authors":"Z. Car, N. Anđelić, I. Lorencin, J. Musulin, D. Štifanić, Sandi Baressi Baressi Šegota","doi":"10.46793/iccbi21.047c","DOIUrl":"https://doi.org/10.46793/iccbi21.047c","url":null,"abstract":"The collection of image data is an extremely common procedure in clinical practice today. Many of the diagnostic approaches generate such data – computed tomography (CT), X-ray radiography, magnetic resonance imaging (MRI), and others. This data collection process allows for the use of computer vision approaches to be applied with the goal of analysis and diagnostics. Artificial Intelligence (AI) based algorithms have repeatedly been shown to be the best performing computer vision algorithms, in many fields including medicine. AI-based – or more precisely machine learning (ML) based, algorithms have capabilities which allow them to learn the patterns contained in the data from the data itself. Among the best performing algorithms are artificial neural networks (ANNs), or more precisely convolutional neural networks (CNNs). Their pitfall is the need for the large amounts of data – but as it has been previously mentioned, the amount of data collected in today’s clinical practice is large and ever increasing. This allows for the development of Smart Diagnostic systems which are meant to serve as support systems to the health professionals. In this paper first, the standard practices and review of the field is given – with the focus on challenges and best practices. Then, multiple examples of the research applying AI-based algorithm analysis are given – including diagnostics of various cancer types (bladder and oral) as well as COVID-19 severity diagnostics and image quality determination.","PeriodicalId":9171,"journal":{"name":"Book of Proceedings: 1st International Conference on Chemo and BioInformatics,","volume":"109 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2021-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"76681356","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

APPLICABILITY OF BRAY-LIEBHAFSKY REACTION FOR CHEMICAL COMPUTING bray-liebhafsky反应在化学计算中的适用性

Book of Proceedings: 1st International Conference on Chemo and BioInformatics, Pub Date : 2021-01-01 DOI: 10.46793/iccbi21.431c

Ž. Čupić, Ana I vanović Šašić, S. Maćešić, S. Anic, Ljiljana Kolar- Anić

引用次数: 0

RADIOACTIVITY ASSESSMENT OF NATURAL RADIONUCLIDES AND 137CS IN COMMONLY CONSUMED FOODS 常见食物中天然放射性核素及铯- 137的放射性评估

Book of Proceedings: 1st International Conference on Chemo and BioInformatics, Pub Date : 2021-01-01 DOI: 10.46793/iccbi21.145z

Milena Živković, D. Nikezic, T. Miladinović, J. Stajic, D. Krstić

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