Vol. 5 & Issue 3 ; Section A : Chemical Sciences

Date : May 2015 to July 2015


QSAR Study of Cyclic Ureas in Terms of Log 1/Ki of PR Inhibition Data

P. P. Singh and Shriya Shukla

  • Abstract

    Cyclic urea is known protease inhibitor and has been used for treatment of HIV. Twenty six derivatives of cyclic urea whose activity is reported in terms of Log 1/Ki have been chosen for QSAR study. Seven quantum chemical descriptors namely heat of formation, molecular weight, total energy, HOMO energy, LUMO energy, absolute hardness and electronegativity have been used for development of QSAR models. Eighty three QSAR models have been developed using different combinations of quantum chemical descriptors. The best among them are four which have regression coefficient values above 0.7. The combination of quantum chemical descriptors providing best QSAR model is heat of formation, total energy, HOMO energy and molecular weight in which regression coefficient is 0.809371. It has been noticed that best three descriptors are heat of formation, total energy and molecular weight.

Synthesis, spectroscopic and biological study of new cadmium (II) diclofenac pharmaceutical complex

Adel S. Megahed

  • Abstract

    This paper aimed to synthesis and spectroscopic characterizations of Cd (II) diclofenac complex. The new [Cd(diclo)2(H2O)2].9H2O complex was characterized using elemental analysis, spectroscopic measurements (infrared, 1H-NMR and electronic). Elemental analysis of the chelates suggests the stoichiometry is 1:2 (metalligand). Infrared spectra of this complex agree with the coordination to the central metal atom through the carboxylate group as bidentate chelation mode. The thermal stability of cadmium (II) complex was checked upon thermo gravimetric analysis. The Cd(II) complex has been screened for their in vitro antibacterial activity against bacteria and fungus. The metal chelate was shown to possess more antibacterial activity than the free chelate drug.

Development and Validation of Spectrophotometric Methods for the Estimation of Nisoldipine in Tablets

Mohammed M. Safhi

  • Abstract

    Simple and sensitive three visible spectrophotometric methods (A, B and C) have been developed for the quantitative estimation of nisoldipine in bulk drug and pharmaceutical dosage form (tablets). Method A is based on the oxidation followed by complex formation reaction of reduced nisoldipine with 1,10-phenanthroline in presence of ferric chloride to form blood red colored chromogen with maximum absorption at 510 nm and Beer’s law is obeyed in the concentration range of 2-10 μg/mL with a correlation coefficient r = 0.9999. Method B is based on the reaction of reduced nisoldipine with Folin-Ciocalteu (FC) reagent in alkaline conditions to form stable blue colored chromogen with maximum absorption at 750 nm and Beer’s law is obeyed in the concentration range of 10-50 μg/mL with a correlation coefficient r = 0.9996. Method C is based on the oxidation followed by complex formation reaction of reduced nisoldipine with potassium ferricyanide in presence of ferric chloride to form a bluish green colored chromogen with maximum absorption at 721.0 nm and Beer’s law is obeyed in the concentration range of 0.8-4.8 mg/mL with a correlation coefficient r = 0.9996. The reduction of nisoldipine is carried out with zinc dust and hydrochloric acid in methanol at room temperature. The developed methods were found to be precise and accurate from the statistical validation of the analysis data.

Discovery of Potent of New Amino Acid Derivatives against Cycoloxgynase (Cox-2)


A.A. Elhenawy,  A. A. Alomri, A.S. Alomri and  H. S. Elmtiry

  • Abstract

    The present work aims to synthesize novel coumarine derivatives containing amino acid moiety. The synthesized compounds characterized with 1HNMR spectra. The X-Ray crystal structure do not discovered yet, so, the molecular structure of compounds was studied using semi empirical with PM3 molecular orbital theory. To discovery efficiency of synthesized compounds against COX-2 the docking study was preformed, the lowest energy of docked compound, which interacted with active site residues, perhaps could be making them possible selective inhibitors against (COX-2) and physiologically active.

Facile synthesis of Schiff and Mannich bases of isatin derivatives

Ahmed A.H. Al-kadhimi, Nuhad K.E. Al-azzawi and Abedawn I. Khalaf

  • Abstract

    We report herein on the synthesis of some isatin Schiff’s bases (1–11), which were prepared from the reaction of isatin and some aromatic amines. These in turn were converted to the corresponding Mannich bases (12-23) by reaction with a number of secondary amines and formaldehyde, taking advantage of the active –NH group in the isatin. The structures of these compounds were elucidated using standard spectroscopic and analytical methods.

Hydrophobicity Measurement Studies of Silica Aerogels using FTIR Spectroscopy, Weight Difference Method,Contact Angle Method and K-F Titration Method

P. B. Wagh, Ratanesh Kumar, R. P. Patel1, I. K. Singh, S. V. Ingale, Satish C. Gupta, D. B. Mahadik and A. Venkateswara Rao

  • Abstract

    Silica aerogel materials have various scientific and technological applications where hydrophobicity is a crucial parameter and need to be qualified by precise measurement of degree of hydrophobicity. Present paper deals with systematic studies on hydrophobicity measurements of silica aerogels using different techniques such as FTIR spectroscopy, weight difference method, liquid drop contact angle method and Karl Fischer’s (K-F) titration method. FTIR spectroscopic studies reveal the qualitative information on surface modification from hydrophilic to hydrophobic based on observed changes in the peak intensity for the absorption peak at 1630 cm-1 and 2950 cm-1 associated with Si-OH and C-H bonding, respectively. The weighing method is quantitative but due to poor resolution, the change in degree of hydrophobicity cannot be prominently differentiated. Hydrophobicity measurements were studied systematically using different water droplet size (2 to 8 μL); different liquid droplets (water, glycerine, honey and alcohol) and surface finish of aerogels and the effect of such parameters on degree of hydrophobicity were observed on the basis of contact angle. The K-F titration technique deployed here for measurements of the degree of hydrophobicity observed to be quantitative and also precise (high resolution ±0.001 %) and needs small quantity of aerogel materials (few milligrams).

Copper Complex Mediated Cross Coupling of Aryl Boronic Acid and 2-Methyl-1-Phenyl-1H-Imidazole

Mayank Mamtora, Javed Mahetar, Juvansinh Jadeja, Rohit Manawar, Manish Shah

  • Abstract

    In the present study N, O, O-donating ligand was prepared from the condensation of 2-aminobenzohydrazide and 2,4-dihydroxy acetophenone. Metal complex of this ligand is neither air nor moisture-sensitive. The chemicals structures were confirmed by Mass, IR, 13C NMR, ESI MASS.

Investigation of Kinetics of Oxidation of 2-chloro- 3-formyl quinoline by C.A.N.


  Smt Pawar S.P, Adhyapak M.S., Lingampalle D.L and Ubale S.B.

  • Abstract

    Oxidation of 2-chloro- 3-formyl quinoline was carried out by using Ceric  Amm. Nitrate at equimolar concentrations at various temp. The rate was increased with rise in the temp. The thermodynamic parameters, Ea, ⌂G*, ⌂H* and ⌂S*, specifically, the negative value of ⌂S* indicates longer time requirement for the oxidation of 2-chloro, 3- formyl quinoline.

Co(II), Ni(II), Cu(II) and Zn(II) Complexes of a Schiff Base Bearing Pyrazole Moiety: Synthesis, SpectralCharacterization, Thermal Analysis and AntimicrobialStudies

Kiran Singh, Sunita Raparia and Vikas Kumar

  • Abstract

    Co(II), Ni(II), Cu(II) and Zn(II) complexes containing pyrazole and 1,2,4-triazine moiety were synthesized by the reaction of 4-[(1,3-diphenyl-1H-pyrazol-4-ylmethylene)- amino]-3-mercapto-5-oxo-1,2,4-triazine with corresponding metal acetates. The structural features of the synthesized compounds were determined by elemental analysis, spectral (IR, 1H NMR, electronic spectroscopy, fluorescence, ESR) and thermal (TGA/DTA) techniques.IR and thermal data support the presence of coordinated water in the metal complexes. Kinetic parameters of the metal complexes were evaluated by Horowitz¨CMetzger method.From the ESR spectra of the Cu(II) complexes, the values of g¨U and g©Ø have been calculated and the observed values of g¨U < 2.3 indicate covalent character of the metal ligand bond. In vitro antimicrobial activity study against gram positive (S. aureus, B. subtilis), gram  negative bacteria (E. coli, P. aeruginosa ) and yeasts (S. cerevisiae, C. albicans) indicated that most of the metal complexes showed good antibacterial and antifungal activity, comparable to the standard drugs.

Spectral, Thermal, Fluorescence and Antimicrobial Studies of Some Newly Synthesized Metal Complexes Having 1, 2, 4-Triazine Moiety

Kiran Singh, Ritu and Vikas Kumar

  • Abstract

    Co(II), Ni(II), Cu(II) and Zn(II) metal complexes were synthesized by the Schiff base derived from the condensation of p-dimethylaminobenzaldehyde with 4-amino-3-mercapto-5-oxo-1,2,4-triazine. All the compounds are investigated by using IR, NMR, Electronic, ESR, and Fluorescence, magnetic moment measurements, cyclic voltammetry and thermal data. IR and thermal data indicates the presence of coordinated water molecules in metal complexes. Based on magnetic and spectral data octahedral geometries has been proposed for Co(II), Ni(II) and Zn(II) complexes and square planar geometry for Cu(II) complexes. The stability order of metal complexes is determined by Horowitz-Metzger method. Molar conductance value of these compounds are low, indicates their non-electrolytic nature. The ligand and its metal complexes have been screened for antibacterial activity invitro against gram positive bacteria (B. subtilis and S. aureus), gram negative bacteria (E. coli and P. aeruginosa) and fungi (C. albicans and S. cerevisiae). These metal complexes have been found to exhibit greater antimicrobial activities as compared to Schiff base. 

Synthesis and Characterization of Dioxolane α-bromo ester from Glycerol and Its Application as Initiator on the Atom Transfer Radical Polymerization

Samiul Islam Chowdhury and Tariqul Hasan

  • Abstract

    2-bromopropionyl [2,2-dimethyl-1,3-dioxolane-4-ylmethyl] ester (BPDME) has been synthesised by a two step reaction which involved blocking of two hydroxyl group of glycerol and esterification of 2,2-dimethyl-1,3-dioxolane-4-methanol. The reactions produce high yield. The product was separated from the reaction mixture by (silica gel) column chromatography (Acetone/petroleum ether = 1:50) and were obtained as light yellowish liquid.1H NMR has confirmed the structure of the both products and sufficient purity. This functional bromoester initiator could be used as initiator on Atom transfer radical polymerization (ATRP) to produce well- defined functional polymers.

Electrochemical Decolourisation of Eosin Yellow Dye Solution

M. Velusamy, M. Ganesan, V. R. Nazeera Banu, S. Rajendran

  • Abstract

    The decolourisation efficiency of metals such as platinised titanium, mild steel, aluminium, stainless steel and copper, in the decolourization of 50 ppm of Eosin Yellow solution has been evaluated. The decolourisation of the 100 ml of the dye solution was carried out in an undivided glass cell using graphite cathode and one of the metal specimens as anode. 20 g of sodium chloride was added to the dye solution. Current (0.005 A/ cm2) was passed for 5 minutes. The potential was 6 volts. The optical density of the dye solution was measured before and after electrolysis, and hence the discoloration efficiency (DE) was calculated. UV spectroscopy has been used to investigate the nature of dye before and after decolourisation. The decolourisation efficiency is in the decreasing order: Platinised titanium > mild steel >Copper>Aluminium>SS. Positive chloride ion (Cl+) converts the colored compounds into colorless products. This electrochemical decolourisation method can be used to decolorize the dyes present in the effluent of the textile dyeing units.

Viscometric Studies on Substituted-2, 3‐Dihydroquinazolin- 4 (1H) ‐ones in 70%DMF-Water

D. S. Hedaoo, M. M. Kalaskar, M. P. Wadekar

  • Abstract

    Density and viscosity measurements have been made on systems comprising substituted-2,3‐Dihydroquinazolin‐4 (1H) ‐ones in 70%DMF-Water at different temperatures. The data obtained is analyzed by applying Jones-Dole empirical equation. The thermodynamic parameters Gibbs free energy change (ΔG), enthalpy change (ΔH) and entropy change (ΔS) are evaluated. The information obtained regarding the solutesolute, solute-solvent and solvent–solvent interactions are studied.

Relative Metallic Character of Elements of Group- IIA

Purushottam Poddar

  • Abstract

    In this paper we discuss the metallic properties of alkaline earth metals relative to chemical properties of their neighbouring elements. In the metallic series, Ionisation potential suggests Mg to be superior to Cu & Au but inferior to Ag; Be is superior to Zn but inferior to all noble metals, Ba lies between Na & Li and Ba is more metallic than Li and less than Na. On the basis of electron affinity, all the alkaline earth metals have stable electronic configuration. Among them the electronic configuration of Be, Mg are the most stable. In this respect these two elements resemble with Ne, Ar, Kr, N, P& As. Therefore, these elements should have their position in the neighbourhood of noble gases and insulators. On the whole alkaline earth metals lie between metals and insulators. The ionic character of oxides of metals of group IIA, IIB and Cu place the alkaline earth metals at higher position than that of Zn, Cd, Hg & Cu. Addition of a new electron to the atom of any alkaline earth metal should cause an instability in the electronic configuration, where as it should give a better stability in alkali and noble metals. On the basis of electronegativity Na & Ba have same position, Li, Ca&Sr have also the same position but lower than that of Na & Ba but above the position of noble metals. On the basis of electrode potential, alkaline earth metals have higher position than that of noble metals, Zn, Cd & Hg. Other chemical properties also suggest that the alkaline earth metals are more metallic than noble metals and metals of group IIB.

Quantum Chemical DFT study of the fulvene halides molecules (Fluoro, Chloro, Bromo, Iodo, and Statofulvenes)

Jaafar H. Ali, Shaymaa I. S. Zuafurni1, Khulood O. Kzar, Abedawn I Khalaf

  • Abstract

    DFT calculations, within Gaussian 03 Program, have been done after complete optimization of geometry on X-monosubstituted halofulvenes, where X is F, Cl, Br, I, and At. It was found that all the substituents are stabilizing and all of them increase the dipole moment and decrease the LUMO and HOMO energies. Geometrical parameters, total energy, electron charge densities, ionization energies, and the Uo, Ho, So, Ao, and Go thermodynamics functions are reported.

Proximate Chemical Analysis of Pulp Isolated from Leucaena leucocephala

Hemlata Raikwar* and Anita Choubey

  • Abstract

    In the present study, proximate chemical composition analysis of Leucaena leucocephala hard wood was carried out and results of various parameters were noted down. Ash content was found to be 2.01%, cold water soluble and hot water solubility was reported to be 3.27% and 17.42%, respectively. Solubility of plant materials in 1%NaOH was noticed 16.57% and Alcohol/Benzene solubility was noticed 3.83%. Holocellulose percentage was also estimated that is 49.71% and Pentosan percentage was 11.18% where the acid soluble lignin percentage was observed 24.26% and the acid insoluble lignin percentage was 25.35% in the sample. 

Development and Validation of HPLC Method for Determination of Dexamethasone in Animal Products and Feeds

Mawahib Eisa Mohammed Sead, Shaza Wagiealla Shantier,Elrasheed Ahmed Gadkariem, 

  • Abstract

    This study was devoted to the determination of dexamethasone in animals’ feeds and products (meat). Dexamethasone was determined by a validated developed high performance liquid chromatography (HPLC) method using Microsorb-MV.ODS as column and a mixture of 0.01M sodium acetate buffer solution (pH 3.8) and acetonitrile (50: 50) % (v/v) as eluent. The detector wavelength was set at 240 nm. Linearity of the method was checked between 0.5-50 ppm (correlation coefficient (r2) 0.99967). The method detection limit (LOD) was found to be 0.362mg/l; the precision was found to be 5.4% using 0.5mg/l dexamethasone solution. The spiked recoveries for dexamethasone in meat and feed samples were 70% and 45% respectively. The method was applied to the detection and quantification of dexamethasone in 25 meat samples and 10 feed samples. Nine meat samples were found to contain dexamethasone at concentrations ranging between 0.22 and 0.89 mg/l which are above the universal limits (0.3–2.5 μg/Kg). However, dexamethasone was not detected in feed samples. 

Impact of Electrolytic Clarification on Turbidity of Cane Juice

Rajneesh Dwivedi and Zulfiqarali

  • Abstract

    The clarification of raw cane juice to produce high quality sugar has been brought by an electrical process without the use of hazardous chemicals or of heat. The electrical process is performed with graphite electrodes modified with a protective layer of polypyrrole (ppy). Various physico-chemical parameters such as color, pH, purity, turbidity, pol, brix, reducing sugars of crushed cane (green and burned) juice, mixed juice and clarified juice were studied. The results showed that pol, brix, reducing sugars and turbidity are higher in crushed cane juice. Clarified cane juice had low, turbidity, reducing sugars, pol, and brix ,but had significantly lower pH, purity and color when compared to crushed cane juice.This simple procedure, of electrolytic clarification of cane juice by using novel electrode, provide an energy efficient and environmentally friendly protocol that could be industrially utilized to replace the conventional clarification process in sugar productions.

Polymorphic and Morphological Transformations of CaCO3 under CO2 Atmosphere- Influence of EDTA

S. Bhuvaneswari, K. Subramani, and K. Palanisamy & V.k. Subramanian

  • Abstract

    Calcium carbonate scale samples were synthesized from the calcium chloride solution in the presence of ethylenediamminetetraacetic acid (EDTA) by bubbling CO2 gas. Samples were prepared with different concentrations of EDTA at 60, 80 and 100oC and characterized using XRD, FTIR and SEM techniques. The details revealed that EDTA stabilizes aragonite more efficiently at 80 oC. It was also observed that increasing the concentration of EDTA has no significant impact on the polymorphic specificity where as influence the morphology and the size of the particles. To raise in temperature, formation of calcite was predominant.

Pertraction of 60Co from High Salt Content Radioactive Waste through Ceramic Liquid Membrane

A. T. Kassem, Y. T. Selim and N. El-Said

  • Abstract

    The transport 60Co ions from high salt content through ceramic liquid membrane containing TOPO in nitrobezene supported on ceramic disc membrane into a strip solution containing DTPA(Diethylenetriamine pentaacetate) has been studied. The supported ceramic membrane has been prepared from ceramic waste .The prepared ceramic membrane has a very high thermal and radiation stability .The Permeability coefficients of metal ions increased with increasing the pH of feed from~1-4. It also increases with   ncreasing membrane and strip concentrations. At higher concentration of TOPO in the membrane, metal transport was faster, further increase in TOPO concentrations up to 0.04M, the metal transport slowed down. The increase in strip concentration (DTPA),the permeability of 60Co increases till 0.05 M and it starts decreasing.The efficiency of Ceramic liquid membrane(CLM) on pertraction of 60Co is high. The effect of temperature has been studied and the activation energy of the reactions has been evaluated for Ceramic supported liquid membrane to be 70.2 kcal/mol. which suggested that this process is chemical reaction controlled under this hydrodynamic conditions .

A Simple and Accurate Spectrophotometric Method for Measurement of Phosphate in Water, Dalacin, Sugarcane Juices, Waste Water and Detergent Samples

Bakhtiar khodavirdilo,Naser Samadi, Reza Ansari , Mahsa Rahimi Sadr

  • Abstract

    A simple, sensitive and accurate spectrophotometric method is modified for the measurement of phosphate in sugar cane juice, waters, waste waters, antibiotics and detergent samples. The method is based on the formation of phosphomolybdate with added  molybdate followed by its reduction with sodium sulphide in aqueous sulfuric acid solution. The system obeys Lambert-Beer’s law at 710 nm in the concentration range 0.05-11.34 ppm. Molar absorptivity, correlation coefficient and Sandell’s sensitivity values were found to be 4. 25×103 mol-1 cm-1 1 and 0.0156 mg cm-2 respectively. The results prepared were reproducible with acceptable standard deviation 1.5% and relative error 1.2%. For a comparison of the method phosphate present in different samples were also measured separately following a basic method. The results of the modified method compare well with those of the basic method.

Antioxidant activity of 3-2- (1-(2, 4-dihydroxyphenyl)ethyldeneamino) phenyl)-2-methylquinazoline-4(3H)-one Schiff base and its Cu (II), Ni (II) and Co (II) complexes

Sunil Kumar, B. Mane and K. Siddappa

  • Abstract

    The numeral life-threatening communicable diseases and harmful cellular damage caused by free radicals on lipids, proteins or DNA oxidation has reached an alarming level in various countries around the world. Hence, the present work was focused to find out the solution for the capacity of synthesized compounds to act as an antioxidant agent in order to prevent the damaged caused by free radicals. The synthesized Schiff base alone and in combination with the metal complexes screen for their antioxidant activity by DPPH radical scavenging method. The antioxidant activity of Schiff base found to be enhanced upon complex formation with Cu (II), Ni (II) and Co (II) metal ions.

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