Pub Date : 2018-07-23DOI: 10.14419/IJAC.V6I2.13107
Shuaibu Musa, S. Idris, A. D. Onu
The resulted complexes produced between Fe (III) and Co (II) with biological molecules like amino acids play an important role in human life. They can be used as bioactive compounds as well as in industries. Fe (III) and Co (II) complexes are synthesized with Alanine amino acid. The complexes were characterized by X-ray diffraction, magnetic suscetivility, elemental analysis (AAS), molar conductance, melting point, infrared and uv-visible spectrophotometry analyses. The elemental analyses were used to determine the chelation ratio, 1:3(metal: ligands) for iron (III) Alanine and 1:2 ratio for cobalt (II) Alanine. The molar conductivity of the complexes show that the complexes are not electrolytic in nature. The x-ray data suggest monoclinic crystal system for all the complexes with the exception of Co-alanine, which is hexagonal. The magnetic susceptivility and electronic spectra suggest the complexes are high spin with octahedral geometry.The complexes show enhance activity in comparable to the amino acid.
Fe (III)和Co (II)与氨基酸等生物分子形成的配合物在人类生活中发挥着重要作用。它们既可以用作生物活性化合物，也可以用于工业。用丙氨酸合成了Fe (III)和Co (II)配合物。通过x射线衍射、磁化率、元素分析(AAS)、摩尔电导、熔点、红外和紫外可见分光光度等方法对配合物进行了表征。元素分析确定了铁(III)丙氨酸的螯合比为1:3(金属:配体)，钴(II)丙氨酸的螯合比为1:2。配合物的摩尔电导率表明配合物本质上不具有电解性。x射线数据表明，除丙氨酸为六方外，所有配合物均为单斜晶系。磁化率和电子能谱表明配合物具有高自旋和八面体结构。该配合物显示出与氨基酸相当的活性增强。
{"title":"Synthesis, characterization, x-ray diffraction studies and biological activities of iron(III) and cobalt(II) complexes with alanine","authors":"Shuaibu Musa, S. Idris, A. D. Onu","doi":"10.14419/IJAC.V6I2.13107","DOIUrl":"https://doi.org/10.14419/IJAC.V6I2.13107","url":null,"abstract":"The resulted complexes produced between Fe (III) and Co (II) with biological molecules like amino acids play an important role in human life. They can be used as bioactive compounds as well as in industries. Fe (III) and Co (II) complexes are synthesized with Alanine amino acid. The complexes were characterized by X-ray diffraction, magnetic suscetivility, elemental analysis (AAS), molar conductance, melting point, infrared and uv-visible spectrophotometry analyses. The elemental analyses were used to determine the chelation ratio, 1:3(metal: ligands) for iron (III) Alanine and 1:2 ratio for cobalt (II) Alanine. The molar conductivity of the complexes show that the complexes are not electrolytic in nature. The x-ray data suggest monoclinic crystal system for all the complexes with the exception of Co-alanine, which is hexagonal. The magnetic susceptivility and electronic spectra suggest the complexes are high spin with octahedral geometry.The complexes show enhance activity in comparable to the amino acid. ","PeriodicalId":13723,"journal":{"name":"International Journal of Advanced Chemistry","volume":"48 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2018-07-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"80203540","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 : 2018-07-23DOI: 10.14419/ijac.v6i2.10630
Usman Isa Osu, Agbaji Edith Bolanle, Omenesa Hadiza
This study assesses the level of heavy metal in Soils within the vicinity of artisanal mining of Mica, Cassiterite and Tantalite in Nasarawa State, Nigeria. Soil samples of Kama-otto and Kwotto artisanal mining were collected and analyzed using mass-plasma Atomic emission spectroscopy (MP-AES). Samples were also collected in Angwan-Mada, a non-artisanal mining environment, for comparison. Pollution assessment of soil samples using the following geochemical parameters such as contamination factor (CF), pollution load index (PLI), and Enrichment factor (EF), Nemerow index method (IIN) and Geo-accumulating index (Igeo) were carried out. The results indicate an elevation in pollution status in the order of Kama-otto mining, Kwotto mining, Kama-otto, Kwotto and Angwan-mada. The concentrations of Cd, Cr and Mn were significant in the sampled areas (P < 0.05).
{"title":"Heavy metals assessment of soils in and around Kama-Otto and Kwotto artisanal mining of mica, cassiterite and tantalite in Nasarawa state, Nigeria","authors":"Usman Isa Osu, Agbaji Edith Bolanle, Omenesa Hadiza","doi":"10.14419/ijac.v6i2.10630","DOIUrl":"https://doi.org/10.14419/ijac.v6i2.10630","url":null,"abstract":"This study assesses the level of heavy metal in Soils within the vicinity of artisanal mining of Mica, Cassiterite and Tantalite in Nasarawa State, Nigeria. Soil samples of Kama-otto and Kwotto artisanal mining were collected and analyzed using mass-plasma Atomic emission spectroscopy (MP-AES). Samples were also collected in Angwan-Mada, a non-artisanal mining environment, for comparison. Pollution assessment of soil samples using the following geochemical parameters such as contamination factor (CF), pollution load index (PLI), and Enrichment factor (EF), Nemerow index method (IIN) and Geo-accumulating index (Igeo) were carried out. The results indicate an elevation in pollution status in the order of Kama-otto mining, Kwotto mining, Kama-otto, Kwotto and Angwan-mada. The concentrations of Cd, Cr and Mn were significant in the sampled areas (P < 0.05). ","PeriodicalId":13723,"journal":{"name":"International Journal of Advanced Chemistry","volume":"40 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2018-07-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"74940636","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 : 2018-06-06DOI: 10.14419/ijac.v6i1.11795
N. Benhalima, S. Yahiaoui, N. Boubegra, M. Boulakoud, Y. Megrouss, A. Chouaih, F. Hamzaoui
In the present work the optimized molecular geometry and harmonic vibrational frequencies of chalcone derivative were calculated by DFT/B3LYP method with 6–31G (d,p) basis set. The vibrational assignments were performed on the basis of the potential energy dis-tribution (PED) of the vibrational modes. Natural bond orbital (NBO) analysis has been performed on title compound using B3LYP/6–31G (d,p) and HSEh1PBE /6–31G (d,p) levels in order to elucidate intermolecular hydrogen bonding, intermolecular charge transfer (ICT) and delocalization of electron density. Mulliken atomic charges, natural population analysis (NPA) and atomic polar tensors (APT) were performed. The nonlinear optical properties of the title compound are also calculated and discussed. Molecular electrostatic poten-tial and HOMO-LUMO energy levels are also computed. Ultraviolet–visible spectrum of the title compound has been calculated using TD–DFT method. The molecular orbital contributions were studied by density of states (DOSs). Global reactivity descriptors have been calculated using the HOMO and LUMO to predict compound reactivity.
{"title":"Quantum chemical investigation of spectroscopic, electronic and NLO properties of (1E, 4E)-1-(3-nitrophenyl)-5-phenylpenta-1,4-dien-3-one","authors":"N. Benhalima, S. Yahiaoui, N. Boubegra, M. Boulakoud, Y. Megrouss, A. Chouaih, F. Hamzaoui","doi":"10.14419/ijac.v6i1.11795","DOIUrl":"https://doi.org/10.14419/ijac.v6i1.11795","url":null,"abstract":"In the present work the optimized molecular geometry and harmonic vibrational frequencies of chalcone derivative were calculated by DFT/B3LYP method with 6–31G (d,p) basis set. The vibrational assignments were performed on the basis of the potential energy dis-tribution (PED) of the vibrational modes. Natural bond orbital (NBO) analysis has been performed on title compound using B3LYP/6–31G (d,p) and HSEh1PBE /6–31G (d,p) levels in order to elucidate intermolecular hydrogen bonding, intermolecular charge transfer (ICT) and delocalization of electron density. Mulliken atomic charges, natural population analysis (NPA) and atomic polar tensors (APT) were performed. The nonlinear optical properties of the title compound are also calculated and discussed. Molecular electrostatic poten-tial and HOMO-LUMO energy levels are also computed. Ultraviolet–visible spectrum of the title compound has been calculated using TD–DFT method. The molecular orbital contributions were studied by density of states (DOSs). Global reactivity descriptors have been calculated using the HOMO and LUMO to predict compound reactivity. ","PeriodicalId":13723,"journal":{"name":"International Journal of Advanced Chemistry","volume":"37 12 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2018-06-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"88825388","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 : 2018-06-05DOI: 10.14419/IJAC.V6I1.10808
Joel Ogboji, I. Chindo, A. Jauro, D. Boryo, N. Lawal
Background: Toothpaste is a cosmetic product with increasing relevance and demand. However most commercial toothpaste consist of complex chemicals whose health safety remain unclear.Objectives: The present work involves the formulation, and comparative physicochemical evaluation and antimicrobial activity of green toothpaste and three commercial toothpastes (Close-Up, Oral-B and Dabur-Herbal)Methods: The green toothpaste were formulated using Tumeric (Curcuma longa), Aloe Vera (Aloe barbadensis miller), Guava (Psidium guajava), Mint (Mentha piperita), Neem (Azadirachta indica), and Lemon (Citrus lemon) as the active ingredients and comparatively evaluated for various properties like colour, taste, odor, texture, abrasivity, spreadability, cleansing ability, foaming ability, stability, homogeneity, moisture content, gritty matter and pH. The antimicrobial activity of the formula was comparatively tested on Streptococcus mutans (the major causative organism of dental caries).Results: Cold extracts of plant materials with ethanol showed a relative low (3.6% - 6.8%) percentage recovery of bioactive compounds. Physico-chemical tests revealed that the spreadability, pH, foam, gritty matter and homogeneity gave favourable results that compares well with commercial ones. The result of the antimicrobial test shows significant difference between the mean zones of inhibition of the various toothpastes.Conclusion: The results of the study agree with traditional application of the herbaceous plants and showed that the formulated toothpaste contains phytochemicals which possess antimicrobial properties and may be safer compared to toothpaste consisting of synthetic chemicals.
{"title":"Formulation, physicochemical evaluation and antimicrobial activity of green toothpaste on streptococcus mutans","authors":"Joel Ogboji, I. Chindo, A. Jauro, D. Boryo, N. Lawal","doi":"10.14419/IJAC.V6I1.10808","DOIUrl":"https://doi.org/10.14419/IJAC.V6I1.10808","url":null,"abstract":"Background: Toothpaste is a cosmetic product with increasing relevance and demand. However most commercial toothpaste consist of complex chemicals whose health safety remain unclear.Objectives: The present work involves the formulation, and comparative physicochemical evaluation and antimicrobial activity of green toothpaste and three commercial toothpastes (Close-Up, Oral-B and Dabur-Herbal)Methods: The green toothpaste were formulated using Tumeric (Curcuma longa), Aloe Vera (Aloe barbadensis miller), Guava (Psidium guajava), Mint (Mentha piperita), Neem (Azadirachta indica), and Lemon (Citrus lemon) as the active ingredients and comparatively evaluated for various properties like colour, taste, odor, texture, abrasivity, spreadability, cleansing ability, foaming ability, stability, homogeneity, moisture content, gritty matter and pH. The antimicrobial activity of the formula was comparatively tested on Streptococcus mutans (the major causative organism of dental caries).Results: Cold extracts of plant materials with ethanol showed a relative low (3.6% - 6.8%) percentage recovery of bioactive compounds. Physico-chemical tests revealed that the spreadability, pH, foam, gritty matter and homogeneity gave favourable results that compares well with commercial ones. The result of the antimicrobial test shows significant difference between the mean zones of inhibition of the various toothpastes.Conclusion: The results of the study agree with traditional application of the herbaceous plants and showed that the formulated toothpaste contains phytochemicals which possess antimicrobial properties and may be safer compared to toothpaste consisting of synthetic chemicals. ","PeriodicalId":13723,"journal":{"name":"International Journal of Advanced Chemistry","volume":"19 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2018-06-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"81875649","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 : 2018-06-05DOI: 10.14419/ijac.v6i1.11126
Tahar Abbaz, A. Bendjeddou, D. Villemin
In these study we have been obtained the structural properties of (exTTF) derivatives 1-4 by using B3LYP/6-31G(d,p) of Density Functional Theory (DFT) utilizing Becke three exchange functional and Lee Yang Paar correlation functional. The calculation of first hyperpolarizability shows that the molecules are attractive molecules for future applications in non-linear optics. Molecular electrostatic potential (MEP) at a point in the space around a molecule gives an indication of the net electrostatic effect produced at that point by the total charge distribution of the molecule. The calculated HOMO and LUMO energies show that charge transfer occurs within these molecules.
在这些研究中，我们利用密度泛函理论(DFT)中的B3LYP/6-31G(d,p)，利用Becke三交换泛函和Lee Yang Paar相关泛函，得到了(exTTF)衍生物1-4的结构性质。第一超极化率的计算表明，该分子在非线性光学中具有较好的应用前景。分子周围空间中某一点的分子静电势(MEP)表示分子总电荷分布在该点产生的净静电效应。计算出的HOMO和LUMO能量表明，这些分子内部发生了电荷转移。
{"title":"Molecular structure, NBO analysis, first hyper polarizability, and homo-lumo studies of π-extended tetrathiafulvalene (EXTTF) derivatives connected to π-nitro phenyl by density functional method","authors":"Tahar Abbaz, A. Bendjeddou, D. Villemin","doi":"10.14419/ijac.v6i1.11126","DOIUrl":"https://doi.org/10.14419/ijac.v6i1.11126","url":null,"abstract":"In these study we have been obtained the structural properties of (exTTF) derivatives 1-4 by using B3LYP/6-31G(d,p) of Density Functional Theory (DFT) utilizing Becke three exchange functional and Lee Yang Paar correlation functional. The calculation of first hyperpolarizability shows that the molecules are attractive molecules for future applications in non-linear optics. Molecular electrostatic potential (MEP) at a point in the space around a molecule gives an indication of the net electrostatic effect produced at that point by the total charge distribution of the molecule. The calculated HOMO and LUMO energies show that charge transfer occurs within these molecules. ","PeriodicalId":13723,"journal":{"name":"International Journal of Advanced Chemistry","volume":"7 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2018-06-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"89358252","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 : 2018-06-01DOI: 10.14419/IJAC.V6I1.12175
Mamaru Bitew
Xanthine oxidase (XO) is an important molybdenum-containing enzyme catalyzing the hydroxylation of hypoxanthine to xanthine and xanthine to uricacid. The mechanistic action by which xanthine oxidase oxidizes purine derivatives is not well understood. A better understanding of the overall mechanism is supposed to enhance our ability to control the metabolic properties of potential drug molecules metabolized by this enzyme. In this work a model substrate, 2-Amino Xanthine has been used to study the mechanistic action of the enzyme. For this reason, the present theoretical work was intended to probe a unified mechanism for the oxidation of 2-Amino Xanthine by xanthine oxidase. Parameters like total electronic energy, Mulliken atomic charges, wave functions, and percent contribution of chemical fragments were generated using a DFT method employing B3LYP level of theory with 6-31G(d',p') basis set for nonmetals and LanL2DZ basis set for molybdenum. AOmix software package that employs single point energy output as an input file was employed for wave function and percent fragment analysis. From these result new reaction intermediates and plausible reaction mechanism root has been reported for reductive and oxidative half reaction using 2-Amino Xanthine as model substrate. In this work it can be concluded that a stepwise mechanistic route with hydrogen bonding reaction complex and active site resemble very rapid Mo (V) intermediate is most plausible.
{"title":"Probing the mechanism of xanthine oxidase and 2-amino xanthine: an implication of energy, charge bond order and wave function.","authors":"Mamaru Bitew","doi":"10.14419/IJAC.V6I1.12175","DOIUrl":"https://doi.org/10.14419/IJAC.V6I1.12175","url":null,"abstract":"Xanthine oxidase (XO) is an important molybdenum-containing enzyme catalyzing the hydroxylation of hypoxanthine to xanthine and xanthine to uricacid. The mechanistic action by which xanthine oxidase oxidizes purine derivatives is not well understood. A better understanding of the overall mechanism is supposed to enhance our ability to control the metabolic properties of potential drug molecules metabolized by this enzyme. In this work a model substrate, 2-Amino Xanthine has been used to study the mechanistic action of the enzyme. For this reason, the present theoretical work was intended to probe a unified mechanism for the oxidation of 2-Amino Xanthine by xanthine oxidase. Parameters like total electronic energy, Mulliken atomic charges, wave functions, and percent contribution of chemical fragments were generated using a DFT method employing B3LYP level of theory with 6-31G(d',p') basis set for nonmetals and LanL2DZ basis set for molybdenum. AOmix software package that employs single point energy output as an input file was employed for wave function and percent fragment analysis. From these result new reaction intermediates and plausible reaction mechanism root has been reported for reductive and oxidative half reaction using 2-Amino Xanthine as model substrate. In this work it can be concluded that a stepwise mechanistic route with hydrogen bonding reaction complex and active site resemble very rapid Mo (V) intermediate is most plausible. ","PeriodicalId":13723,"journal":{"name":"International Journal of Advanced Chemistry","volume":"467 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2018-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"86716551","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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