Book of Proceedings: 1st International Conference on Chemo and BioInformatics,最新文献_第8页

NUMERICAL ANALYSIS OF HUMAN SPINE DURING WHOLE BODY VIBRATION 人体脊柱在全身振动中的数值分析

Book of Proceedings: 1st International Conference on Chemo and BioInformatics, Pub Date : 2021-01-01 DOI: 10.46793/iccbi21.109s

S. Mačužić Saveljić, D. Nikolić, N. Filipovic

引用次数: 0

IMPROVING PRODUCTION EFFICIENCY IN THE ICE CREAM INDUSTRY 提高冰淇淋行业的生产效率

Book of Proceedings: 1st International Conference on Chemo and BioInformatics, Pub Date : 2021-01-01 DOI: 10.46793/iccbi21.149v

Nevena Veselinović, J. Nikolic

引用次数: 0

DEVELOPMENT OF FEDERATED LYMPHOMA CLASSIFICATION MODELS ACROSS MULTIPLE HARMONIZED COHORTS OF PATIENTS WITH PRIMARY SJÖGREN’S SYNDROME 在原发性sjÖgren综合征患者的多个协调队列中建立联合淋巴瘤分类模型

Book of Proceedings: 1st International Conference on Chemo and BioInformatics, Pub Date : 2021-01-01 DOI: 10.46793/iccbi21.046e

T. Exarchos

引用次数: 0

PLAYING IN THE FRONTIERS OF THE WOODWARD-HOFFMANN RULES 在伍德沃德-霍夫曼规则的前沿演奏

Book of Proceedings: 1st International Conference on Chemo and BioInformatics, Pub Date : 2021-01-01 DOI: 10.46793/iccbi21.015l

C. López

引用次数: 0

THE MOLECULAR BASIS OF DRUG-PLASMA PROTEIN INTERACTION FOR CNS ACTIVE COMPOUNDS CNS活性化合物药物-血浆蛋白相互作用的分子基础

Book of Proceedings: 1st International Conference on Chemo and BioInformatics, Pub Date : 2021-01-01 DOI: 10.46793/iccbi21.375o

D. Obradović, Mila Radan, Marija R. Popović-Nikolić, Slavica Oljacic, K. Nikolić

{"title":"THE MOLECULAR BASIS OF DRUG-PLASMA PROTEIN INTERACTION FOR CNS ACTIVE COMPOUNDS","authors":"D. Obradović, Mila Radan, Marija R. Popović-Nikolić, Slavica Oljacic, K. Nikolić","doi":"10.46793/iccbi21.375o","DOIUrl":"https://doi.org/10.46793/iccbi21.375o","url":null,"abstract":"The human serum albumin (HSA) is well known for its extraordinary binding capacity for both endogenous and exogenous compounds, including a wide range of drugs. The goal of our investigation was to evaluate the distribution process for 15 CNS active compounds. The drug-plasma protein interaction was evaluated under simulative physiological conditions on the HSA-based stationary phase by using the mixture of Sørensen phosphate buffer (pH 7.40) and acetonitrile modifier as a mobile phase (84:16 v/v). The retention parameters (k) were used to approximate the % of protein-binding by calculating the P(%) values. The results obtained through this study demonstrated that the constitutional properties (e.g. number of total bonds, atoms, carbon atoms) and lipophilicity have a strong positive impact on the HSA-binding affinity. The coefficient of diffusion has a negative impact, while the atoms and sites available for the CYP450 oxidation showed the most significant correlation (r = 0.92). This study provides a basis for further in vitro chromatographical investigations of drug-HSA interaction for CNS active compounds. The correlation between obtained retention data and the availability to enzymes oxidation indicates the application of the tested system in the assessment of the metabolic degradation profile of CNS related drugs.","PeriodicalId":9171,"journal":{"name":"Book of Proceedings: 1st International Conference on Chemo and BioInformatics,","volume":"99 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2021-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"87721270","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

ANTIOXIDATIVE POTENCY AND RADICAL SCAVENGING ACTIVITY OF SELECTED COUMARIN-HYBRIDS 香豆素杂种的抗氧化能力和自由基清除能力

Book of Proceedings: 1st International Conference on Chemo and BioInformatics, Pub Date : 2021-01-01 DOI: 10.46793/iccbi21.458a

M. Antonijević, Žiko B. Milanović, Dušica M Simijonović, Z. Marković, Snežana Marković S. Zoran

{"title":"ANTIOXIDATIVE POTENCY AND RADICAL SCAVENGING ACTIVITY OF SELECTED COUMARIN-HYBRIDS","authors":"M. Antonijević, Žiko B. Milanović, Dušica M Simijonović, Z. Marković, Snežana Marković S. Zoran","doi":"10.46793/iccbi21.458a","DOIUrl":"https://doi.org/10.46793/iccbi21.458a","url":null,"abstract":"In previous studies, it was found that coumarins with hydrazide moiety show good antioxidative potential, while similar coumarins with hydrazone moiety are good anticancer agents. In this paper, the antioxidative potency and radical scavenging activity of two coumarin hydrazone derivatives were investigated. For this purpose, density functional theory method M062X with 6-311G++(d,p) basis set was implemented. It was found that investigated compounds exhibit good antioxidative potency, with very similar BDE values regardless of the position involved. On the other hand, PA values show that a preferable functional group for proton loss depends on the position of the OH group. In ortho position, OH group shows lower antioxidative potency than NH group, while in the same time in para position OH group is favourable position for antioxidative activity reactions. A similar situation is obtained by investigation of radical scavenging mechanisms, with the more pronounced difference in BDE between the positions in favour of the NH group. While SPLET is the most probable mechanism which is in competition with HAT in some cases (hydroxy radical) SET-PT was found to be a non-operative mechanistic pathway.","PeriodicalId":9171,"journal":{"name":"Book of Proceedings: 1st International Conference on Chemo and BioInformatics,","volume":"15 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2021-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"85935337","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

BLOOD FLOW SIMULATION USING SPH METHOD IN LS-DYNA, ANALYSIS OF ADVANTAGES AND DISADVANTAGES 利用SPH方法模拟ls-dyna中的血流，分析其优缺点

Book of Proceedings: 1st International Conference on Chemo and BioInformatics, Pub Date : 2021-01-01 DOI: 10.46793/iccbi21.255t

M. Topalovic, A. Nikolic, M. Zivkovic

{"title":"BLOOD FLOW SIMULATION USING SPH METHOD IN LS-DYNA, ANALYSIS OF ADVANTAGES AND DISADVANTAGES","authors":"M. Topalovic, A. Nikolic, M. Zivkovic","doi":"10.46793/iccbi21.255t","DOIUrl":"https://doi.org/10.46793/iccbi21.255t","url":null,"abstract":"The purpose of this research was to investigate the possibility of blood flow modelling in LS-DYNA using its SPH solver and SPH-FEM coupling. SPH and FEM methods are both based on the continuum mechanics, and SPH uses Lagrangian material framework, while FEM can use both Lagrangian for solid, and Eulerian formulation for fluid analysis. SPH implementation is mesh-free giving it the capability to model very large deformations without mesh distortions. However, this comes at a high computational price, so the number of SPH particles needs to be significantly lower in comparison to the number of FEM elements in the Eulerian analysis of the same fluid domain. In the case of combined SPH-FEM analysis, the blood vessel wall is modelled with FEM shell elements, while the blood inside is modelled with SPH particles. The contact between the two is done using nodes to surface algorithm, while if we use the SPH only, there is no need for the specific contact definition. The Lagrangian framework of the SPH method means that we need to generate particles at one end, and to destroy them on the other, in order to generate a continuous fluid flow. To do this we used activation and deactivation planes, which is a solution implemented in the commercial LS-Dyna SPH solver. In the results section of the paper, the velocity field of blood obtained by implementation of described modelling methodology is shown. SPH-FEM coupling offers greater possibilities to study the effects of wall deformations, tracking of movement of solid particle inclusion, or mixing two different fluids, but it requires elaborate contact definition, and prolonged analysis time in comparison to the FEM CFD analysis.","PeriodicalId":9171,"journal":{"name":"Book of Proceedings: 1st International Conference on Chemo and BioInformatics,","volume":"40 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2021-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"77801564","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

THE AUTOLYSIS PRODUCTS OF GLUCOSINOLATES IN „LEPIDIUM CAMPESTRE“ (L.) W. T. AITON (BRASSICACEAE) 枸杞中硫代葡萄糖苷的自溶产物(1)苔属植物(十字花科)

Book of Proceedings: 1st International Conference on Chemo and BioInformatics, Pub Date : 2021-01-01 DOI: 10.46793/iccbi21.367d

M. Dekić, Amina M. Gusinac

{"title":"THE AUTOLYSIS PRODUCTS OF GLUCOSINOLATES IN „LEPIDIUM CAMPESTRE“ (L.) W. T. AITON (BRASSICACEAE)","authors":"M. Dekić, Amina M. Gusinac","doi":"10.46793/iccbi21.367d","DOIUrl":"https://doi.org/10.46793/iccbi21.367d","url":null,"abstract":"Plant samples of Lepidium campestre (L.) W. T. Aiton (pepperwort) were analyzed in detail by GC and GC-MS. The analysis of the autolysates obtained from inflorescences, stems, leaves, and underground parts and the essential oil obtained by hydrodistillation allowed the identification of a series of glucosinolate degradation products, mainly isothiocyanates and nitriles. Besides previously identified ones in this species, the analyses resulted in the identification of degradation metabolites identified in pepperwort for the first time, and suggested the presence of heptyl glucosinolate, 3- phenylpropyl glucosinolate, glucoiberverin, glucoiberin, sinalbin, glucoerucin, glucoberteroin, gluconasturtiin, glucolepigramin, glucolesquerellin, glucobrassicanapin, and glucotropaeolin in this species as the most likely glucosinolate precursors. The results showed the localized accumulation of glucoberteroin, glucoerucin, and glucolesquerellin in the roots, the plant organ most exposed to pathogens, whereas sinalbin and glucobrassicanapin were accumulated in the reproductive organs and the organs most exposed to herbivores, i.e. in the aerial parts of the plant.","PeriodicalId":9171,"journal":{"name":"Book of Proceedings: 1st International Conference on Chemo and BioInformatics,","volume":"68 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2021-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"87457175","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

DIRECT SCAVENGING ACTIVITY OF 4,7-DIHYDROXYCOUMARIN DERIVATIVE TOWARDS SERIES OF CHLOROMETHYLPEROXY RADICALS 4,7-二羟基香豆素衍生物对一系列氯甲基过氧自由基的直接清除活性

Book of Proceedings: 1st International Conference on Chemo and BioInformatics, Pub Date : 2021-01-01 DOI: 10.46793/iccbi21.462m

Žiko B. Milanović, Edina H. Avdović, M. Antonijević, Z. Marković

引用次数: 0

ADDITION OF REMESHING TECHNIQUE TO THE STENT IMPLANTATION SOFTWARE AND ITS EFFECT ON THE SIMULATION OUTCOME 在支架植入软件中加入重网格技术及其对模拟结果的影响

Book of Proceedings: 1st International Conference on Chemo and BioInformatics, Pub Date : 2021-01-01 DOI: 10.46793/iccbi21.267dj

T. Djukić, I. Šaveljić, N. Filipovic

{"title":"ADDITION OF REMESHING TECHNIQUE TO THE STENT IMPLANTATION SOFTWARE AND ITS EFFECT ON THE SIMULATION OUTCOME","authors":"T. Djukić, I. Šaveljić, N. Filipovic","doi":"10.46793/iccbi21.267dj","DOIUrl":"https://doi.org/10.46793/iccbi21.267dj","url":null,"abstract":"Stent implanation is one of the clinical treatments of stenotic arteries. This clinical procedure requires careful planning that considers the geometry of the artery of the particular patient. The numerical simulation can be very useful to analyze the state of the arterial wall during and after this intervention. The numerical model considered within this paper simulates the expansion of the stent and subsequent deformation of the arterial wall using finite element method. This model was validated in literature against clinical data. Within the implementation, the tetrahedral finite elements were used. But, this type of elements can cause inaccuracies and instability during simulations. Within this paper, the stent implantation software was improved by implementing hexahedral finite element mesh and applying an additional remeshing technique in order to ensure better prediction of forces exerted on stent and stress within arterial wall. The benefits of these additions are demonstrated on the simulation of stent implantation with patient-specific coronary artery. This software can be used to analyze quickly the effect of different stent size and position on the state of the arterial wall after the intervention. It represents a valuable and reliable tool for the clinicians that can help them determine the outcome of the stenting intervention and thus improve the patient-specific pre-operative planning process.","PeriodicalId":9171,"journal":{"name":"Book of Proceedings: 1st International Conference on Chemo and BioInformatics,","volume":"62 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2021-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"89474014","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