International Journal of Advanced Chemistry最新文献_第10页

Synthesis, characterization, x-ray diffraction studies and biological activities of iron(III) and cobalt(II) complexes with alanine 铁(III)和钴(II)与丙氨酸配合物的合成、表征、x射线衍射研究及其生物活性

International Journal of Advanced Chemistry Pub Date : 2018-07-23 DOI: 10.14419/IJAC.V6I2.13107

Shuaibu Musa, S. Idris, A. D. Onu

引用次数: 0

Heavy metals assessment of soils in and around Kama-Otto and Kwotto artisanal mining of mica, cassiterite and tantalite in Nasarawa state, Nigeria 尼日利亚纳萨拉瓦州Kama-Otto和Kwotto手工开采云母、锡石和钽矿及其周围土壤重金属评估

International Journal of Advanced Chemistry Pub Date : 2018-07-23 DOI: 10.14419/ijac.v6i2.10630

Usman Isa Osu, Agbaji Edith Bolanle, Omenesa Hadiza

引用次数: 0

Quantum chemical investigation of spectroscopic, electronic and NLO properties of (1E, 4E)-1-(3-nitrophenyl)-5-phenylpenta-1,4-dien-3-one (1E, 4E)-1-(3-nitrophenyl)-5-phenylpenta-1,4-dien-3-one的光谱、电子和NLO性质的量子化学研究

International Journal of Advanced Chemistry Pub Date : 2018-06-06 DOI: 10.14419/ijac.v6i1.11795

N. Benhalima, S. Yahiaoui, N. Boubegra, M. Boulakoud, Y. Megrouss, A. Chouaih, F. Hamzaoui

{"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}

引用次数: 4

Formulation, physicochemical evaluation and antimicrobial activity of green toothpaste on streptococcus mutans 绿色牙膏的配方、理化评价及对变形链球菌的抑菌活性

International Journal of Advanced Chemistry Pub Date : 2018-06-05 DOI: 10.14419/IJAC.V6I1.10808

Joel Ogboji, I. Chindo, A. Jauro, D. Boryo, N. Lawal

{"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}

引用次数: 5

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 用密度泛函法研究π-硝基苯基接π-扩展四硫代戊烯(EXTTF)衍生物的分子结构、NBO分析、第一次超极化率及同源荧光

International Journal of Advanced Chemistry Pub Date : 2018-06-05 DOI: 10.14419/ijac.v6i1.11126

Tahar Abbaz, A. Bendjeddou, D. Villemin

引用次数: 0

Probing the mechanism of xanthine oxidase and 2-amino xanthine: an implication of energy, charge bond order and wave function. 黄嘌呤氧化酶和2-氨基黄嘌呤作用机理的探讨:能量、电荷键序和波函数的含义。

International Journal of Advanced Chemistry Pub Date : 2018-06-01 DOI: 10.14419/IJAC.V6I1.12175

Mamaru Bitew

{"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}

引用次数: 0