Pub Date : 2021-03-01DOI: 10.22036/PCR.2020.244303.1815
N. Mahani
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.
{"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":"9 1","pages":"99-106"},"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}
Pub Date : 2021-03-01DOI: 10.22036/PCR.2020.245548.1819
Abolfazl Jamalinezhad, Fatemeh S. Mohseni‐Shahri, F. Moeinpour
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.
{"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":"9 1","pages":"123-135"},"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}
Pub Date : 2021-03-01DOI: 10.22036/PCR.2020.246898.1827
Neda Tayebi, F. Shojaie
The adsorption of cyanogen halide gases (CNX) onto the surface of B36 nanocluster was investigated using density functional theory (DFT). The results show the N-head of CNX molecules interact strongly with the B36 nanocluster and adsorption sites on the edge of B36 nanocluster are more reactive than other sites. The nature of the interaction and binding properties of CNX and B36 nanocluster are calculated by molecular orbitals (HOMO and LUMO), topological analysis, global reactivity parameters, density of states, analysis of bond length and bond order. The calculations showed that the electrical conductivity of B36 nanocluster significantly increases in the presence of CNX molecules. These results suggest that the B36 nanocluster may be used in designing CNX sensors.
{"title":"Detection of Cyanogen Halides by B36 Nanocluster: DFT Study","authors":"Neda Tayebi, F. Shojaie","doi":"10.22036/PCR.2020.246898.1827","DOIUrl":"https://doi.org/10.22036/PCR.2020.246898.1827","url":null,"abstract":"The adsorption of cyanogen halide gases (CNX) onto the surface of B36 nanocluster was investigated using density functional theory (DFT). The results show the N-head of CNX molecules interact strongly with the B36 nanocluster and adsorption sites on the edge of B36 nanocluster are more reactive than other sites. The nature of the interaction and binding properties of CNX and B36 nanocluster are calculated by molecular orbitals (HOMO and LUMO), topological analysis, global reactivity parameters, density of states, analysis of bond length and bond order. The calculations showed that the electrical conductivity of B36 nanocluster significantly increases in the presence of CNX molecules. These results suggest that the B36 nanocluster may be used in designing CNX sensors.","PeriodicalId":20084,"journal":{"name":"Physical Chemistry Research","volume":"9 1","pages":"107-121"},"PeriodicalIF":1.2,"publicationDate":"2021-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"44289259","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}
Pub Date : 2021-03-01DOI: 10.22036/PCR.2020.245564.1820
Hayat E.L.Ouafy, T. E. Ouafy, M. Oubenali, M. Mbarki, M. Echajia
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.
本研究描述了天然磷酸盐修饰碳糊电极(CPE- np)对抗坏血酸(AA)氧化的电分析活性，并将其电化学响应与碳糊电极(CPE)进行了比较。研究了AA在pH为6.0的briton Robinson缓冲溶液中，在0.35 V (vs. Ag/AgCl/3 M KCl)出现阳极峰时的伏安行为。这个峰是由AA在CPE-NP上的不可逆氧化得到的。采用循环伏安法(CV)和差分脉冲伏安法(DPV)研究了电催化的影响。为了对CPE-NP上的AA氧化进行电分析检测，在-0.5 V ~ 1.5 V vs. Ag/AgCl/(sat)电位范围内使用差分脉冲伏安图。氯化钾)。此外，CPE-NP可以成功地改善极弱浓度下对AA的检测，并且具有良好的灵敏度。校准范围为1.0 × 10-6至1.0 ×10-3 mol L-1。在1.0× 10-5 mol L1 AA浓度下，计算检出限(LD)为1.44 × 10-9 mol L-1，相对标准偏差(RSD)为3.29%。将该方法应用于人体血液中AA的检测，结果令人满意。
{"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":"9 1","pages":"85-98"},"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}
Pub Date : 2021-03-01DOI: 10.22036/PCR.2020.232018.1775
Maryam Heidarian, A. Khazaei, J. Saien
The mesalazine and fluvoxamine drugs were grafted to single-walled carbon nanotubes (SWCNTs) for the aim of precise drug delivery. First, carboxylic groups in SWCNT were converted to corresponding acyl chlorides. Next, to attain the formation of amide bonds, acyl chloride-SWCNTs were mixed with chemotherapeutic agents, having NH2 and NH functional groups. Then, the covalently grafted drugs to SWCNT were characterized by UV- visible, IR spectroscopy, and transmission electron microscopy (TEM) methods. Finally, the prepared organic compounds were used for releasing drugs at pH: 1.3, which is corresponding to clinical aspects of the human body, and were examined for the potential of drug delivery in patients. Accordingly, the in-vitro kinetic as well as the mechanism of the released drugs were investigated.
{"title":"Grafting Drugs to Functionalized Single-wall Carbon Nanotubes as a Potential Method for Drug Delivery","authors":"Maryam Heidarian, A. Khazaei, J. Saien","doi":"10.22036/PCR.2020.232018.1775","DOIUrl":"https://doi.org/10.22036/PCR.2020.232018.1775","url":null,"abstract":"The mesalazine and fluvoxamine drugs were grafted to single-walled carbon nanotubes (SWCNTs) for the aim of precise drug delivery. First, carboxylic groups in SWCNT were converted to corresponding acyl chlorides. Next, to attain the formation of amide bonds, acyl chloride-SWCNTs were mixed with chemotherapeutic agents, having NH2 and NH functional groups. Then, the covalently grafted drugs to SWCNT were characterized by UV- visible, IR spectroscopy, and transmission electron microscopy (TEM) methods. Finally, the prepared organic compounds were used for releasing drugs at pH: 1.3, which is corresponding to clinical aspects of the human body, and were examined for the potential of drug delivery in patients. Accordingly, the in-vitro kinetic as well as the mechanism of the released drugs were investigated.","PeriodicalId":20084,"journal":{"name":"Physical Chemistry Research","volume":"9 1","pages":"57-68"},"PeriodicalIF":1.2,"publicationDate":"2021-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"44596103","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}
Pub Date : 2021-03-01DOI: 10.22036/PCR.2020.242676.1801
Mahdieh Darijani, M. Shahraki, S. Habibi‐Khorassani
The Minnesota functionalM062xwith 6-31+G(d, P) basis set has been employed to study interconversions among all-E-, 9Z-, 13Z- and 15Z-β-carotene isomers. Calculations provided essential data concerning the thermodynamic stabilities, the rate constants, activation energies, and HOMO and LUMO of all E⇆Z interconversions of β-carotene. The rate constants for the E⇆Z interconversions have been obtained with the transition-state theory based on the potential energy surface. In terms of energy, all-E-isomer was more stable than the Z-isomers, and the formation of the 9Z-isomer was the slowest interconversion, and raising the temperature increased the rate of interconversions. The tunnelling effect was negligible, and it was not taken into account in determining the rate constant of the E⇆Z interconversions.
{"title":"Interconversions among the E⇆Z-Carotene Isomers: Theoretical Study","authors":"Mahdieh Darijani, M. Shahraki, S. Habibi‐Khorassani","doi":"10.22036/PCR.2020.242676.1801","DOIUrl":"https://doi.org/10.22036/PCR.2020.242676.1801","url":null,"abstract":"The Minnesota functionalM062xwith 6-31+G(d, P) basis set has been employed to study interconversions among all-E-, 9Z-, 13Z- and 15Z-β-carotene isomers. Calculations provided essential data concerning the thermodynamic stabilities, the rate constants, activation energies, and HOMO and LUMO of all E⇆Z interconversions of β-carotene. The rate constants for the E⇆Z interconversions have been obtained with the transition-state theory based on the potential energy surface. In terms of energy, all-E-isomer was more stable than the Z-isomers, and the formation of the 9Z-isomer was the slowest interconversion, and raising the temperature increased the rate of interconversions. The tunnelling effect was negligible, and it was not taken into account in determining the rate constant of the E⇆Z interconversions.","PeriodicalId":20084,"journal":{"name":"Physical Chemistry Research","volume":"9 1","pages":"69-83"},"PeriodicalIF":1.2,"publicationDate":"2021-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"42417436","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}
Pub Date : 2021-03-01DOI: 10.22036/PCR.2020.233844.1781
Hadi Niaei, Mohammad Rostamizadeh, Farid Maasumi, Jaber Darabi
In this work, the adsorption of cationic dye by the modified high silica zeolite nano-adsorbent was investigated. The support was prepared hydrothermally and doped by the iron. The morphology, structure, and textural properties of the nano-adsorbents were characterized using XRD, FT-IR, N2 adsorption-desorption, and FE-SEM. The results showed that the nano-adsorbent had a high specific surface area, crystallinity, and pore volume. The maximum adsorption (6.09 mg g-1) was at the pH level of 9.0, 10 mg L-1 of dye concentration, T=25 °C, and 1.0 gL-1 of nano-adsorbent dosage. The kinetic of Methylene blue (MB) adsorption was pseudo-second-order with the high correlation factor (R2=0.99). The MB adsorption was in line with the Langmuir model, as an exothermic and spontaneous process. The results confirmed that the metal-doped high silica ZSM-5 zeolite was an efficient nano-adsorbent for the cationic dye adsorption through wastewater treatment.
{"title":"Kinetic, Isotherm, and Thermodynamic Studies of Methylene Blue Adsorption over Metal-doped Zeolite Nano-adsorbent","authors":"Hadi Niaei, Mohammad Rostamizadeh, Farid Maasumi, Jaber Darabi","doi":"10.22036/PCR.2020.233844.1781","DOIUrl":"https://doi.org/10.22036/PCR.2020.233844.1781","url":null,"abstract":"In this work, the adsorption of cationic dye by the modified high silica zeolite nano-adsorbent was investigated. The support was prepared hydrothermally and doped by the iron. The morphology, structure, and textural properties of the nano-adsorbents were characterized using XRD, FT-IR, N2 adsorption-desorption, and FE-SEM. The results showed that the nano-adsorbent had a high specific surface area, crystallinity, and pore volume. The maximum adsorption (6.09 mg g-1) was at the pH level of 9.0, 10 mg L-1 of dye concentration, T=25 °C, and 1.0 gL-1 of nano-adsorbent dosage. The kinetic of Methylene blue (MB) adsorption was pseudo-second-order with the high correlation factor (R2=0.99). The MB adsorption was in line with the Langmuir model, as an exothermic and spontaneous process. The results confirmed that the metal-doped high silica ZSM-5 zeolite was an efficient nano-adsorbent for the cationic dye adsorption through wastewater treatment.","PeriodicalId":20084,"journal":{"name":"Physical Chemistry Research","volume":"9 1","pages":"17-30"},"PeriodicalIF":1.2,"publicationDate":"2021-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"68048493","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}
Pub Date : 2021-03-01DOI: 10.22036/PCR.2020.243966.1812
A. Bello, A. Yacob
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.
{"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":"9 1","pages":"137-149"},"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}
Pub Date : 2021-01-01DOI: 10.22036/PCR.2020.228364.1765
Seyed Mojtaba Mashmoul Moghadam, Amir SHokooh Saljooghi, M. Izadyar
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.
{"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":"14 1","pages":"31-42"},"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}
Pub Date : 2021-01-01DOI: 10.22036/PCR.2020.249992.1839
I. Nadir, Y. Achour, A. Kassimi, M. E. Himri, M. R. Laamari, M. Haddad
The removal efficiency of Sulfamethazine as a representative antibiotic (SMT) on a new and eco-friendly activated carbon provided from watermelon seeds species as adsorbent has been studied in simple systems. Some experimental parameters, namely the pH, the amount of adsorbent and the contact time are studied. The results showed that the weak chemical bond (π-π EDA interaction) dominated the sorption of SMT to watermelon seeds. The present adsorbent played an important role in the sorption of SMT, leading to a higher sorption capacity onto watermelon seeds (90.78 mg/g). The solvent effect is been studied to show that the electron-donor-acceptor (EDA) interaction is the main adsorption mechanism of SMT antibiotic and that adsorption capacity increases with the increase of dipole moment of solvents. A kinetic study showed that the removal efficiency process followed the pseudo-second-order model and the Langmuir isotherm was the best model to fit and describe the phenomenon in the single system.
{"title":"Removal of Antibiotic Sulfamethazine from Aqueous Media","authors":"I. Nadir, Y. Achour, A. Kassimi, M. E. Himri, M. R. Laamari, M. Haddad","doi":"10.22036/PCR.2020.249992.1839","DOIUrl":"https://doi.org/10.22036/PCR.2020.249992.1839","url":null,"abstract":"The removal efficiency of Sulfamethazine as a representative antibiotic (SMT) on a new and eco-friendly activated carbon provided from watermelon seeds species as adsorbent has been studied in simple systems. Some experimental parameters, namely the pH, the amount of adsorbent and the contact time are studied. The results showed that the weak chemical bond (π-π EDA interaction) dominated the sorption of SMT to watermelon seeds. The present adsorbent played an important role in the sorption of SMT, leading to a higher sorption capacity onto watermelon seeds (90.78 mg/g). The solvent effect is been studied to show that the electron-donor-acceptor (EDA) interaction is the main adsorption mechanism of SMT antibiotic and that adsorption capacity increases with the increase of dipole moment of solvents. A kinetic study showed that the removal efficiency process followed the pseudo-second-order model and the Langmuir isotherm was the best model to fit and describe the phenomenon in the single system.","PeriodicalId":20084,"journal":{"name":"Physical Chemistry Research","volume":"9 1","pages":"165-180"},"PeriodicalIF":1.2,"publicationDate":"2021-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"68048673","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}
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