Book of Proceedings: 1st International Conference on Chemo and BioInformatics,最新文献_第10页

THERMODYNAMICALLY INVESTIGATIONS OF FREE RADICAL SCAVENGER POTENCY OF 1,2,4-TRIHYDROXYTHIOXANTHONE 1,2,4-三羟基硫杂蒽酮自由基清除效能的热力学研究

Book of Proceedings: 1st International Conference on Chemo and BioInformatics, Pub Date : 2021-01-01 DOI: 10.46793/iccbi21.414j

S. Jeremic, Jelena R. Đorović Jovanović, Marijana Stanojević Pirković, Z. Marković

{"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}

引用次数: 0

STUDIES OF SUBSTITUTION REACTIONS WITH IMPORTANT BIOMOLECULES AND ANTIMICROBIAL ACTIVITY OF NOVEL ZN(II)-L-CU(II) COMPLEXES 新型zn (ii) -l-cu (ii)配合物与重要生物分子的取代反应及抗菌活性研究

Book of Proceedings: 1st International Conference on Chemo and BioInformatics, Pub Date : 2021-01-01 DOI: 10.46793/iccbi21.328s

Biljana M Šmit, Asija Halilagić, Enisa Selimović, Jelena Katanić Stanković, N. Srećković, T. Soldatović

引用次数: 0

EFFECT OF PLANT EXTRACTS ON BACTERIAL GROWTH AND POTENTIAL MECHANISM OF ACTION 植物提取物对细菌生长的影响及其可能的作用机制

Book of Proceedings: 1st International Conference on Chemo and BioInformatics, Pub Date : 2021-01-01 DOI: 10.46793/iccbi21.343s

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

{"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}

引用次数: 0

RESEARCH ON THE FAUNA OF EARTHWORMS (OLIGOCHAETA, LUMBRICIDAE) IN ĐERDAP NATIONAL PARK Đerdap国家公园蚯蚓区系研究(少毛纲，蚓科)

Book of Proceedings: 1st International Conference on Chemo and BioInformatics, Pub Date : 2021-01-01 DOI: 10.46793/iccbi21.202s

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

引用次数: 1

ELECTROPHILIC ORGANOSELENIUM COMPOUNDS AND SARS-COV-2: PRO-OXIDANT ACTIVITY AS A MORE PROMISING WAY TOWARDS THE DRUGGABILITY 亲电有机硒化合物和sars-cov-2:促氧化活性作为更有希望的药物作用途径

Book of Proceedings: 1st International Conference on Chemo and BioInformatics, Pub Date : 2021-01-01 DOI: 10.46793/iccbi21.020s

C. Santi, L. Sancineto, Francesca Mangiavacchi, Cecilia Scimmi, Sougat Misra

引用次数: 0

COMPUTATIONAL DOSIMETRY- INTERNATIONAL COMPARISON OF DIFFERENT SIMULATIONAL SOFTWARE WITHIN EURADOS ORGANISATION 2021ICCBIKG (2021) 计算剂量学。欧洲放射学组织内不同模拟软件的国际比较

Book of Proceedings: 1st International Conference on Chemo and BioInformatics, Pub Date : 2021-01-01 DOI: 10.46793/iccbi21.026n

D. Nikezic, Dragana Krastić

引用次数: 0

HYBRID IMRT RADIATION TECHNIQUE COMPARISON WITH 3D-CRT FOR LEFT-SIDED WHOLE BREAST CANCER 混合放射技术与3d-crt治疗左侧全性乳腺癌的比较

Book of Proceedings: 1st International Conference on Chemo and BioInformatics, Pub Date : 2021-01-01 DOI: 10.46793/iccbi21.153p

Nina Pavlovic, T. Miladinović, D. Stojanović, A. Miladinović, M. Jeremic

{"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}

引用次数: 0

UNDERSTANDING EFFECT OF LASER SPEED AND FORMULATION FACTORS ON PRINTABILITY AND CHARACTERISTICS OF SLS IRBESARTAN TABLETS- APPLICATION OF DECISION TREE MODEL 2021ICCBIKG (2021) 了解激光速度和配方因素对SLS厄贝沙坦片印刷性和特性的影响——决策树模型2021icchbikg(2021)的应用

Book of Proceedings: 1st International Conference on Chemo and BioInformatics, Pub Date : 2021-01-01 DOI: 10.46793/iccbi21.129m

Marijana Madžarević, S. Ibrić

{"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}

引用次数: 0

DNA AND BSA INTERACTIONS OF COPPER(II) AND ZINC(II) COMPLEXES WITH ANTIFUNGAL AGENT FLUCONAZOLE 铜(ii)和锌(ii)配合物与抗真菌剂氟康唑的DNA和牛血清白蛋白相互作用

Book of Proceedings: 1st International Conference on Chemo and BioInformatics, Pub Date : 2021-01-01 DOI: 10.46793/iccbi21.399s

N. Stevanović, M. Stankovic, Tina P. Andrejević, Darko P Ašanin, Ivana M. Stanojević, Biljana Đ. Glišić

{"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}

引用次数: 0

COMPUTATIONAL MODEL FOR HEAT TRANSFER COUPLED WITH FLUID FLOW WITHIN PERITONEAL CAVITY 腹腔内流体流动耦合传热的计算模型

Book of Proceedings: 1st International Conference on Chemo and BioInformatics, Pub Date : 2021-01-01 DOI: 10.46793/iccbi21.271s

V. Simić, Jessica Domitrovic, M. Milošević, B. Milićević, A. Holder, M. Kojic

{"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}

引用次数: 0