Physical Chemistry Research最新文献_第6页

Studies on the Interaction between Derivatives of 9-Aacridinyl Amino Acid as Anticancer Drugs and Functionalized Carbon Nanotubes: ONIOM2-PCM Approach 抗癌药物9-吖啶基氨基酸衍生物与功能化碳纳米管相互作用的研究：ONIM2-PCM方法

IF 1.2

Physical Chemistry Research Pub Date : 2021-03-01 DOI: 10.22036/PCR.2020.244303.1815

N. Mahani

{"title":"Studies on the Interaction between Derivatives of 9-Aacridinyl Amino Acid as Anticancer Drugs and Functionalized Carbon Nanotubes: ONIOM2-PCM Approach","authors":"N. Mahani","doi":"10.22036/PCR.2020.244303.1815","DOIUrl":"https://doi.org/10.22036/PCR.2020.244303.1815","url":null,"abstract":"Recently, the derivatives of 9-acridinyl amino acid have been synthesized and introduced as the anticancer and antiproliferative agents. In this regard, the functionalized single-wall carbon nanotubes (f-SWCNTs) have been employed as a drug delivery system in the nanomedicine applications. The role of the functionalized armchair (5, 5) SWCNT in drug delivery of 9-acridinyl amino acid derivatives as anticancer agents was studied by combining quantum mechanics and molecular mechanics methods. Therefore, the present study was conducted to investigate and measure the binding properties of 9-acridinyl amino acid derivatives as the anticancer agents with pristine (5, 5) single-walled carbon nanotube (SWCNT) and functionalized SWCNT (COOH-SWCNT) by the ONIOM2 (B3LYP/6-311G: UFF) and ONIOM2-PCM methods. The structural and electronic properties, binding energy, highest occupied molecular orbital and lowest unoccupied molecular orbital of the most stable configuration were also analyzed. Our results displayed that the interaction of the nanotubes with the derivatives of 9-acridinyl amino acid was relatively weak likewise the interaction and adsorption of the anticancer agents with SWCNT can be physical. The interaction of the anticancer agents on the f-SWCNT was more intense to the pristine SWCNT. In the aqueous solution, the solubility of the f-SWCNT as the carrier was increased.","PeriodicalId":20084,"journal":{"name":"Physical Chemistry Research","volume":null,"pages":null},"PeriodicalIF":1.2,"publicationDate":"2021-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"43384784","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, Characterization and Spectroscopic Studies on the Interaction Between -Casein and Co)II( Schiff Base Complex 酪蛋白与Co）II（席夫碱配合物）相互作用的合成、表征及光谱研究

IF 1.2

Physical Chemistry Research Pub Date : 2021-03-01 DOI: 10.22036/PCR.2020.245548.1819

Abolfazl Jamalinezhad, Fatemeh S. Mohseni‐Shahri, F. Moeinpour

{"title":"Synthesis, Characterization and Spectroscopic Studies on the Interaction Between -Casein and Co)II( Schiff Base Complex","authors":"Abolfazl Jamalinezhad, Fatemeh S. Mohseni‐Shahri, F. Moeinpour","doi":"10.22036/PCR.2020.245548.1819","DOIUrl":"https://doi.org/10.22036/PCR.2020.245548.1819","url":null,"abstract":"In this study, the Co (II) complex of a Schiff base was synthesized and characterized. The in vitro binding behavior of this complex with β-Casein (β-CN) was investigated by using biophysical techniques. For evaluation the thermodynamics parameters of interactions between Schiff base complex and β-CN,the fluorescence data at different temperatures were done. The results showed that complex demonstrated a considrable binding affinity to β-CN and the process is enthalpy driven. The β-CN conformation was also changed through inducing a more unfolded structure. Fluorescence resonance energy transfer was used in order to estimating the distance between donor (β-CN) and acceptor (complex). As well as ligand and its complex were involved with different bacteria (Escherichia coli, Bacillus subbtilis, staphylococcus aureus) for the purpose of check the inhibitory action of compounds. The results displayed that the metal complex has further antimicrobial activities than ligand. All these experimental results propose that β-CN might act as carrier protein for Co(II) complex to deliver it to the target molecules.","PeriodicalId":20084,"journal":{"name":"Physical Chemistry Research","volume":null,"pages":null},"PeriodicalIF":1.2,"publicationDate":"2021-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"46030445","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

Detection of Cyanogen Halides by B36 Nanocluster: DFT Study B36纳米团簇检测卤化氰的DFT研究

IF 1.2

Physical Chemistry Research Pub Date : 2021-03-01 DOI: 10.22036/PCR.2020.246898.1827

Neda Tayebi, F. Shojaie

引用次数: 0

Electrochemical Evaluation of the Catalytic Effect of Natural Phosphate on the Oxidation of Aascorbic Acid: Analytical Application in Human Blood 天然磷酸盐对抗坏血酸氧化催化作用的电化学评价:在人体血液中的分析应用

IF 1.2

Physical Chemistry Research Pub Date : 2021-03-01 DOI: 10.22036/PCR.2020.245564.1820

Hayat E.L.Ouafy, T. E. Ouafy, M. Oubenali, M. Mbarki, M. Echajia

{"title":"Electrochemical Evaluation of the Catalytic Effect of Natural Phosphate on the Oxidation of Aascorbic Acid: Analytical Application in Human Blood","authors":"Hayat E.L.Ouafy, T. E. Ouafy, M. Oubenali, M. Mbarki, M. Echajia","doi":"10.22036/PCR.2020.245564.1820","DOIUrl":"https://doi.org/10.22036/PCR.2020.245564.1820","url":null,"abstract":"This work describes the electroanalytical activity of the natural phosphate modified carbon paste electrode (CPE-NP) for ascorbic acid (AA) oxidation, where its electrochemical response is compared to the carbon paste electrode (CPE). The voltammetric behavior of AA was studied when an anodic peak has appeared at 0.35 V (vs. Ag/AgCl/3 M KCl) in the Britton Robinson buffer solution (pH 6.0). This peak was obtained from the irreversible oxidation of AA at CPE-NP. The electro-catalytic influence was studied by cyclic voltammetry (CV) and differential pulse voltammetry (DPV). To give electroanalytical detection to oxidizing the AA on the CPE-NP, the differential pulse voltammograms have been used in the potential range from -0.5 V to 1.5 V vs. Ag/AgCl/(sat. KCl). Besides, CPE-NP can be employed successfully to ameliorate the detection of AA at very feeble concentration with good sensitivity. The calibration range has been from 1.0 × 10-6 to 1.0 ×10-3 mol L-1. The calculated limit of detection (LD) is 1.44 × 10-9 mol L-1 when the relative standard deviation (RSD) at 1.0× 10-5 mol L1 AA concentration was 3.29% for nine repetitions. Afterward, the studied method has been applied to detect AA in human blood with satisfactory results.","PeriodicalId":20084,"journal":{"name":"Physical Chemistry Research","volume":null,"pages":null},"PeriodicalIF":1.2,"publicationDate":"2021-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"46586620","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

Interconversions among the E⇆Z-Carotene Isomers: Theoretical Study E - z -胡萝卜素异构体间的相互转化:理论研究

IF 1.2

Physical Chemistry Research Pub Date : 2021-03-01 DOI: 10.22036/PCR.2020.242676.1801

Mahdieh Darijani, M. Shahraki, S. Habibi‐Khorassani

引用次数: 2

Grafting Drugs to Functionalized Single-wall Carbon Nanotubes as a Potential Method for Drug Delivery 将药物接枝到功能化的单壁碳纳米管上作为一种潜在的药物递送方法

IF 1.2

Physical Chemistry Research Pub Date : 2021-03-01 DOI: 10.22036/PCR.2020.232018.1775

Maryam Heidarian, A. Khazaei, J. Saien

引用次数: 2

Kinetic, Isotherm, and Thermodynamic Studies of Methylene Blue Adsorption over Metal-doped Zeolite Nano-adsorbent 金属掺杂沸石纳米吸附剂吸附亚甲基蓝的动力学、等温线和热力学研究

IF 1.2

Physical Chemistry Research Pub Date : 2021-03-01 DOI: 10.22036/PCR.2020.233844.1781

Hadi Niaei, Mohammad Rostamizadeh, Farid Maasumi, Jaber Darabi

引用次数: 4

Kinetics of Corn Oil Methanolysis Reaction over Na-Modified Mesoporous Gamma Alumina Catalyst na修饰介孔氧化铝催化剂上玉米油甲醇分解反应动力学研究

IF 1.2

Physical Chemistry Research Pub Date : 2021-03-01 DOI: 10.22036/PCR.2020.243966.1812

A. Bello, A. Yacob

{"title":"Kinetics of Corn Oil Methanolysis Reaction over Na-Modified Mesoporous Gamma Alumina Catalyst","authors":"A. Bello, A. Yacob","doi":"10.22036/PCR.2020.243966.1812","DOIUrl":"https://doi.org/10.22036/PCR.2020.243966.1812","url":null,"abstract":"Understanding chemical kinetics is fundamental in substantiating the mechanisms of chemical processes, since each catalyst has its unique properties it is essential for kinetic study with introduction of a new catalyst. Mesoporous gamma alumina was doped with various amounts of NaOH, and applied in the methanolysis of corn oil to investigate its kinetic parameters. The catalysts characterization were perfomed through FTIR, N2-sorption, Basic Back Titration, and FESEM analyses. The number of basic sites increased with with amount of NaOH doping. The FESEM image demonstrates the incorporation of Na into the alumina. From the kinetics study, high k value of 0.01561 min-1 was obtained, which was connected to the presence of high level of unsaturated FFA in corn oil. The Ea and A values were 67.7 kJ mol-1 and 8.6 x 108 min-1, respectively. The Ea value indicated that the methanolysis of corn oil was chemically controlled. While higher value of A implied higher probability of successful collisions, justifying the high biodiesel yield. The positive enthalpy implies the methanolysis reaction is endothermic. While negative entropy value proposed an associative mechanism, implying a reversible reaction. Whereas positive Gibb’s free energy suggests non-spontaneous reaction, hence external energy is required for reaction to progress.","PeriodicalId":20084,"journal":{"name":"Physical Chemistry Research","volume":null,"pages":null},"PeriodicalIF":1.2,"publicationDate":"2021-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"42910770","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

Complexation of Modified Deferasirox with Iron Cation in Three-multiplicities: A Theoretical Study on the [SPION-APTMS-DFX-Fe] Nanostructure [SPION-APTMS-DFX-Fe]纳米结构的理论研究

IF 1.2

Physical Chemistry Research Pub Date : 2021-01-01 DOI: 10.22036/PCR.2020.228364.1765

Seyed Mojtaba Mashmoul Moghadam, Amir SHokooh Saljooghi, M. Izadyar

{"title":"Complexation of Modified Deferasirox with Iron Cation in Three-multiplicities: A Theoretical Study on the [SPION-APTMS-DFX-Fe] Nanostructure","authors":"Seyed Mojtaba Mashmoul Moghadam, Amir SHokooh Saljooghi, M. Izadyar","doi":"10.22036/PCR.2020.228364.1765","DOIUrl":"https://doi.org/10.22036/PCR.2020.228364.1765","url":null,"abstract":"Iron is one of the most important elements in biological systems and related processes to the oxygen transfer. Although the inadequate level of iron leads to physical disability, a high level of iron also plays a role in several diseases, including heart disease, diabetes, and cancer. Iron chelators are species that facilitate iron removal. Experimental results have shown that iron chelators have strong antiplatelet properties against many cancers. In this study, for the first time, Deferasirox is conjugated to the superparamagnetic iron oxide nanoparticles (SPIONs) with the aid of APTMS linker, yielding iron-ligand complex (ligand= SPION-APTMS-DFX). The terminal methyl groups are considered as the substitutes for nanoparticles. Theoretical calculations were performed at M062X/6-311G(d,p) level to obtain the optimized structures of the iron complex in quintet, triplet, and singlet multiplicities. Natural bond orbital and quantum theory of atoms in molecules analyses were carried out to understand the nature of the complex bond character and electronic transitions in the complexes. The obtained results confirm a high affinity of Deferasirox to iron and show that the bond of metal ion and donor atoms of the ligand is covalent.","PeriodicalId":20084,"journal":{"name":"Physical Chemistry Research","volume":null,"pages":null},"PeriodicalIF":1.2,"publicationDate":"2021-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"68048424","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

Removal of Antibiotic Sulfamethazine from Aqueous Media 水溶液中抗生素磺胺嘧啶的去除

IF 1.2

Physical Chemistry Research Pub Date : 2021-01-01 DOI: 10.22036/PCR.2020.249992.1839

I. Nadir, Y. Achour, A. Kassimi, M. E. Himri, M. R. Laamari, M. Haddad

引用次数: 3