-
Defluoridation of Drinking Water by Activated Carbon Prepared from Tridax Procumbens Plant (A Case Study of Gashaka Village, Hong L. G. A., Adamawa State, Nigeria)
Ahmad Hussaini Jagaba,
Sule Abubakar,
Mohammed Abdu Nasara,
Safiya Muhammad Jagaba,
Hayatu Mohammed Chamah,
Ibrahim Mohammed Lawal
Issue:
Volume 7, Issue 1, June 2019
Pages:
1-5
Received:
13 January 2019
Accepted:
26 February 2019
Published:
18 March 2019
Abstract: Water is an essential element for the sustainability of human life on earth. Thus, portable drinking water is scarce and not readily available to all. Rural communities consume contaminated water and take ill periodically, which later results in epidemics. Contamination of drinking water may be caused by natural sources or industrial effluents due to domestic, agricultural and industrial activities. One of such contaminants is fluoride which is a salt of the element fluorine. Several treatment technologies for removing fluoride from groundwater have been investigated. This study focused on providing potable drinking water with fluoride level within the limit specified by the World Health Organization (WHO) to the people of Gashaka village. To achieve this, fluoride concentration and some physical properties in the water sample were determined. Subsequently, treatment of the sample by herbal means using activated carbon prepared from the stem of Tridax procumbens was carried out to prevent or minimise the effects of fluoride on human health such as skeletal fluorosis, dental fluorosis, fractures in bones, immune deficiency, cancer and other diseases caused by high concentration of fluoride in water since it possesses properties capable of greatly reducing fluoride concentration. The experimental result shows that fluoride concentration in the sample obtained was 2.3 mg/l which exceeds the 0.7 mg/l - 1.2 mg/l range recommended by WHO. The effective contact time for fluoride removal was found to be 6 hours while the maximum dose of activated carbon for the effective removal of fluoride concentration in 100 mg of water was found to be 1.05 g which removed 85.6%. However, subsequent addition of the activated carbon tends to increase fluoride concentration in the sample.
Abstract: Water is an essential element for the sustainability of human life on earth. Thus, portable drinking water is scarce and not readily available to all. Rural communities consume contaminated water and take ill periodically, which later results in epidemics. Contamination of drinking water may be caused by natural sources or industrial effluents due ...
Show More
-
In-silico Drug Design, ADMET Screening, MM-GBSA Binding Free Energy of Some Chalcone Substituted 9-Anilinoacridines as HER2 Inhibitors for Breast Cancer
Kalirajan Rajagopal,
Pandiselvi Arumugasamy,
Gowramma Byran
Issue:
Volume 7, Issue 1, June 2019
Pages:
6-13
Received:
23 January 2019
Accepted:
25 February 2019
Published:
18 March 2019
Abstract: Due to their DNA-intercalating agents 9-aniliinoacridines play an important role as antitumor agents. A Series of some Chalcone substituted 9-aniliinoacridines 1a-x were designed for their anti-breast cancer activity. Molecular docking studies were performed by Glide module of Schrodinger suite-2016, targeted against Human epidermal growth factor receptor HER2 (PDB id-3PP0). In-silico ADMET screening by qikprop module and binding free energy by Prime-MMGBSA module also performed. Based on the binding affinity of the designed molecules with HER2 on the basis of GLIDE score and interaction patterns. Most of the compounds 1a-x have significant Glide scores when compared with standard anticancer drugs ledacrine and tamoxifen. Most of the Chalcone substituted 9-anilinoacridine derivatives 1a-x have good binding affinity with Glide score in the range of -5. 32 to -9.37 compared with the standard ledacrine (-5.23) and tamoxifen (-3.78). The results reveals that, Chalcone substituted 9-amino acridines as HER2 inhibitor and the compounds, 1g, f, b, h, t, u with good Glide score may produce significant anti-breast cancer activity for further refinement.
Abstract: Due to their DNA-intercalating agents 9-aniliinoacridines play an important role as antitumor agents. A Series of some Chalcone substituted 9-aniliinoacridines 1a-x were designed for their anti-breast cancer activity. Molecular docking studies were performed by Glide module of Schrodinger suite-2016, targeted against Human epidermal growth factor r...
Show More
-
Interactions and Molecular Docking Studies of Cefonicid Sodium with Papain Amino Acid Residues
Xu Cheng,
Baosheng Liu,
Hongcai Zhang,
Chundan Wang
Issue:
Volume 7, Issue 1, June 2019
Pages:
14-21
Received:
17 January 2019
Accepted:
25 February 2019
Published:
20 March 2019
Abstract: This study aims to investigate the interaction between cefonicid sodium (CFS) and papain (PAPA) using fluorescence spectroscopy, synchronous fluorescence spectroscopy and molecular docking methods. The results indicated that the fluorescence intensity of PAPA was decreased considerably upon the addition of CFS through a static quenching mechanism. Synchronous fluorescence spectroscopy studies showed that the combination of CFS and PAPA could change the conformation of PAPA. At the temperature of 293 K, there was a good linear relationship between the fluorescence intensity of the system and the concentration of CFS in the range of 6.0×10-6 to 1.0×10-4 mol/L and the detection limit of the method was 3.05×10-6 mol/L (n=10). From the results of the thermodynamic constant and molecular model analysis, it could be inferred that the CFS and PAPA molecules mainly combine by electrostatic attraction and hydrogen bonding. The binding model was established based on the experimental data, and the binding rate data of CFS and PAPA was obtained. The results showed that taking PAPA while taking CFS was safe.
Abstract: This study aims to investigate the interaction between cefonicid sodium (CFS) and papain (PAPA) using fluorescence spectroscopy, synchronous fluorescence spectroscopy and molecular docking methods. The results indicated that the fluorescence intensity of PAPA was decreased considerably upon the addition of CFS through a static quenching mechanism. ...
Show More
-
Analysis of CI Engine Parameters with Used Temple Oil Biodiesel Using Taguchi Method
Sharanabasappa Saddu,
Sangshetty Kivade,
Ramesha Devarahalli Kempe Gowda
Issue:
Volume 7, Issue 1, June 2019
Pages:
22-27
Received:
17 January 2019
Accepted:
2 March 2019
Published:
25 March 2019
Abstract: Today’s world is facing major environmental issue called global warming, the emissions of diesel fuel is one of the major source for the global warming and also for air pollution. The use of biodiesel can reduce diesel fuel consumption and emission of diesel engine, because biodiesel has been considered as a potential alternative fuel for CI (Compression Ignition) engines. Out of many biodiesel derived from various resources, present study deals with usage of Used Temple Oil have been considered as fuel for analysis. The transesterfication process was adopted to condition the raw oil to suit its properties. Properties are evaluated according ASTM standard and properties are found to be computable with diesel. The present work Used Temple Oil biodiesel bends are used to the run thesingle cylinder four strokes diesel engine at different injection opening pressure. To optimize thethree opening pressure, Taguchi method adopted. For forming orthogonal array the experiments have been designed using DOE in Minitab 18 and Taguchi’s L9 array is employed. For identifying the contribution of various factors which significantly affects the response followed by regression analysis to validate the results at optimum set of selected control factors. This study deals with optimal values of BTE and NOx emission. From the results it reveals that NOx reduction is maximum at 200 bar injection pressure, B30 methyl ester blend at 50% load.
Abstract: Today’s world is facing major environmental issue called global warming, the emissions of diesel fuel is one of the major source for the global warming and also for air pollution. The use of biodiesel can reduce diesel fuel consumption and emission of diesel engine, because biodiesel has been considered as a potential alternative fuel for CI (Compr...
Show More
-
Investigation of 2-Hydroxyacetophenone Nicotinic Acid Hydrazone as a Fluoride Sensor
Noorain Khalifa,
Shibin Jasper Thomas,
Nithin Kota Vasudeva Upadhya,
Sreeja Puthenveettil Balakrishnan
Issue:
Volume 7, Issue 1, June 2019
Pages:
28-34
Received:
29 January 2019
Accepted:
11 March 2019
Published:
25 March 2019
Abstract: In the present work, we studied the selective chemosensing behavior of 2- hydroxyacetophenone nicotinic acid hydrazone (H2L) with fluoride anion. Theoretical and experimental tools were deployed to understand the mechanism of sensing. Experimentally, upon the addition of fluoride to H2L, a change in colour was observed. The 1H NMR spectral studies showed a change in electronic environment around the N-H and O-H bonding sites of the receptor. UV visible spectrum confirmed the formation of a new complex and IR spectrum showed the absence of the hydrogen bond donor peaks. Density Functional Theory (DFT) calculations were carried out in ground state and they were found to be in accordance with the experimental results.
Abstract: In the present work, we studied the selective chemosensing behavior of 2- hydroxyacetophenone nicotinic acid hydrazone (H2L) with fluoride anion. Theoretical and experimental tools were deployed to understand the mechanism of sensing. Experimentally, upon the addition of fluoride to H2L, a change in colour was observed. The 1H NMR spectral studies ...
Show More
-
The Migration of Ions Along the Axis of a Polypyrrole Helix Channel in Aqueous Solution
David Antony Morton-Blake
Issue:
Volume 7, Issue 1, June 2019
Pages:
35-48
Received:
18 January 2019
Accepted:
6 March 2019
Published:
1 April 2019
Abstract: In order to investigate the passage of ions through a confined space, two substituted derivatives of a polypyrrole chain are considered in a helical conformation which forms a linear channel. The two species of sidechain on the 3 position of the pyrrole rings differ in their electron-withdrawing power. The system’s response to a pH change by deprotonation of pyrrole rings is discussed in terms of a quantum tunnelling of a proton between two sites at the pyrrole’s N atom. A characteristic ‘inversion time’ is calculated for the mechanism and compared for the two derivatives. In an investigation of the possibility that ions generated by the pH changes may enter the channel, molecular dynamics (MD) calculations are performed to calculate the fluctuating electrostatic potential at points along the axis for the polypyrrole chains in aqueous solution. It is found that although the atoms of the bare two polypyrrole channels derivatives generate very different time-averaged potential profiles along the axis, their polarising effect on the water molecules reorients the dipoles so as to oppose the charges from the polymer chain. It is shown that the charges on the polypyrrole helix imposes a ‘solvent structure’ on the water dipoles in the channel. The MD shows that when an electric field is applied along the channel axis the hydrated H+ is accelerated to a point half way along the channel, where further progress is inhibited; however the passage of the OH− is unimpeded. These results are discussed in relation to the molecular confinement of the migrants through the axial electrostatic potentials and the migrant charges and structure.
Abstract: In order to investigate the passage of ions through a confined space, two substituted derivatives of a polypyrrole chain are considered in a helical conformation which forms a linear channel. The two species of sidechain on the 3 position of the pyrrole rings differ in their electron-withdrawing power. The system’s response to a pH change by deprot...
Show More
-
Density Functional Theory (B3LYP/6-311+G(d, p)) Study of Stability, Tautomerism and Acidity of 2-Thioxanthine in Gas and Aqueous Phases
Assoma Amon Benjamine,
Koné Mawa,
Alao Latifatou Laye,
Bede Affoué Lucie,
Koné Soleymane,
N’Guessan Boka Robert,
Bamba El Hadji Sawaliho,
N’guessan Yao Thomas
Issue:
Volume 7, Issue 1, June 2019
Pages:
49-55
Received:
31 January 2019
Accepted:
15 March 2019
Published:
3 April 2019
Abstract: This work is a contribution of theoretical chemistry to the knowledge of 2‑thioxanthine's properties. Its aim first consists in checking the chemistry's results related to the exploitation of semi-empirical methods; it provides theoretical data on the acidity of 2‑thioxanthine tautomers. To do this, the DFT method with the B3LYP functional, associated with the 6‑311+G(d, p) basis set was used. The aqueous phase was modelled with the Polarizable Continuum Model (PCM). The results show that in gas and aqueous phases 2‑thioxanthine can exist as a mixture of four tautomers 2TX(1,3,7), 2TXX(1,3,9), 2TX(1,7,10) and 2TX(1,9,10). The relative stability decreases in the order 2TX(1,3,7)> 2TX(1,3,9)> 2TX(1,9,10)> 2TX(1,7,10). This work establishes that the tautomer 2TX(1,9,10) comes from the 2TX(1,3,7) via the 2TX(1,3,9) one. It demonstrates that the acidity of the most stable tautomer’s nitrogen 2TX(1,3,7), decreases in the order 7> 3> 1 in gas phase and in the order 3> 7>1 in aqueous phase. It provides data to elucidate the mechanisms to understand biological activities of 2‑thioxanthine.
Abstract: This work is a contribution of theoretical chemistry to the knowledge of 2‑thioxanthine's properties. Its aim first consists in checking the chemistry's results related to the exploitation of semi-empirical methods; it provides theoretical data on the acidity of 2‑thioxanthine tautomers. To do this, the DFT method with the B3LYP functional, associa...
Show More
-
Ion-Molecule Reaction of Ti+ Ion with Trifluoroacetone in the Gas Phase
Dababrata Paul,
Kiryong Hong,
Md. Mostafizur Rahman,
Shishir Kanti Pramanik,
Tae Kyu Kim,
Kwang-Woo Jung
Issue:
Volume 7, Issue 1, June 2019
Pages:
56-64
Received:
2 February 2019
Accepted:
19 March 2019
Published:
29 April 2019
Abstract: Gas-phase ion-molecule reactions of Ti+ with 1,1,1-trifluoroacetone were studied by laser ablation/molecular-beam method and density function theory calculations. In the reaction of the Ti+ ions with acetone, Ti+ ion insertion into the C=O bond is the preferred decomposition pathway and produce TiO+ predominantly. Substitution of CH3 in acetone molecule with electronegative CF3 group greatly alters the reaction pathway, which is confirmed from TiF2+ and TiO+ observations by mass spectrometry. This is interpreted as the dominant reaction channels via Ti+ insertions into C–F and C=O bonds of trifluoroacetone molecule. In addition, geometries and energies of the intermediates and transition states involved in two pathways are located by DFT calculations. On the basis of these results, two pathways are considered as competitive and the most favorable pathway proceeds via Ti+ induced C–F bond activation processes.
Abstract: Gas-phase ion-molecule reactions of Ti+ with 1,1,1-trifluoroacetone were studied by laser ablation/molecular-beam method and density function theory calculations. In the reaction of the Ti+ ions with acetone, Ti+ ion insertion into the C=O bond is the preferred decomposition pathway and produce TiO+ predominantly. Substitution of CH3 in acetone mol...
Show More
-
TD-DFT Calculations, NBO, NLO Analysis and Electronic Absorption Spectra of Some Novel Thiazolo[3,2-a]Pyridine Derivatives Bearing Anthracenyl Moiety
Shimaa Abdel Halim Hussien
Issue:
Volume 7, Issue 1, June 2019
Pages:
65-86
Received:
28 January 2019
Accepted:
21 March 2019
Published:
17 May 2019
Abstract: The electronic structure and spectra of the studied compounds 1–4 are investigated using TD-DFT/B3LYB/6-311G (d, p) level of theory. The results of calculations show that all the studied compounds 1–4 are non-planar, as indicated from the dihedral angles. The electronic absorption spectra of the studied compounds are recorded in the UV-VIS region, in both Acetone (as polar solvent) and Xylene (as non-polar solvent). The observed vertical electronic transitions assignments are facilitated via time-dependent density functional theory TD-DFT. Solvent dependence of the band maxima (λmax) and intensities of the observed spectra are explained in terms of blue and red shifts. Electronic configurations contributing to each excited state are identified and the relevant MOs are characterized. The natural bond orbital (NBO) analysis were discussed in terms of the extent of delocalization, intermolecular charge transfer and second order perturbation interactions between donor and acceptor MOs. The Coulomb-attenuating method (CAM-B3LYP) and Corrected Linear Response Polarizable Continuum Model (CLR) PCM studied for theoretically obtaining the electronic absorption spectra in gas phase, Acetone and Xylene, respectively, indicate a good agreement with the observed spectra. The calculated nonlinear optical parameters (NLO); polarizibilty (α), anisotropy of the polarizibility (Δα) and first order hyperpolarizibility (β) of the studied compounds show promising optical properties. The HOMO-LUMO energy gap helped in analyzing the chemical reactivity, hardness, softness, chemical potential and electro negativity. 3D-plots of the molecular electrostatic potential (MEP) for the studied compounds are investigated and analyzed showing the distribution of electronic density of orbital's describing the electrophilic and nucleophilic sites of the selected molecules.
Abstract: The electronic structure and spectra of the studied compounds 1–4 are investigated using TD-DFT/B3LYB/6-311G (d, p) level of theory. The results of calculations show that all the studied compounds 1–4 are non-planar, as indicated from the dihedral angles. The electronic absorption spectra of the studied compounds are recorded in the UV-VIS region, ...
Show More
-
Optimization of Multiple Injection Strategy in Modified Common Rail Direct Injection Diesel Engine Powered with Palm Oil Methyl Ester
Mahantesh Shivashimpi,
Sidramappa Alur,
Nagaraj Banapurmath,
Uday Kapale
Issue:
Volume 7, Issue 1, June 2019
Pages:
87-99
Received:
21 March 2019
Accepted:
28 April 2019
Published:
26 May 2019
Abstract: In this investigation, the common rail direct injection (CRDI) single cylinder four stroke diesel engine has made to modify in terms of toroidal reentrant combustion chamber (TRCC) shape and 7 holes CRDI nozzle injector. The current experimental study objective is to optimization of multiple injection strategy (MIS) in modified CRDI diesel engine powered with palm oil methyl ester (POME) B100 and diesel fuels. In the first phase of work, experiment results showed that slightly improved in brake thermal efficiency (BTE) and reduced emissions except oxides of nitrogen (NOx) for POME fuelled engine operates under optimized MIS, fuel injection timing (IT) of -10° before top dead center (BTDC) and 600 bar injection pressure (IOP) in modified CRDI diesel engine. In the second phase of work, the performance of modified CRDI diesel engine is improved by increasing IOP from 600 bar to 900 bar at same MIS and fuel IT. The second phase of experiment results showed that percentage of increase in BTE by 2.47%, peak pressure (PP) by 13.69%, heat release rate (HRR) by 17.64%, NOX by 11.70% and percentage of decreased in ignition delay (ID) by 29.62%, combustion duration (CD) by 13.79%, unburnt hydrocarbon (UBHC) by 19.04%, carbon monoxide (CO) by 14.28%, smoke level by 20.93% as compared to first phase of work in modified CRDI diesel engine fuelled with POME.
Abstract: In this investigation, the common rail direct injection (CRDI) single cylinder four stroke diesel engine has made to modify in terms of toroidal reentrant combustion chamber (TRCC) shape and 7 holes CRDI nozzle injector. The current experimental study objective is to optimization of multiple injection strategy (MIS) in modified CRDI diesel engine p...
Show More
-
Synthesis and Characterization of Zn (II) and Mo (VI) Complexes of Schiff Base Derived from 2-Hydroxy-4-Methoxyacetophenone
Hadiza Usman Abdullahi,
Nuhu Abdullahi Mukhtar,
Garba Yusuf Ali,
Adamu Nadabo Panda
Issue:
Volume 7, Issue 1, June 2019
Pages:
100-106
Received:
20 January 2019
Accepted:
12 April 2019
Published:
6 June 2019
Abstract: The four complexes of zinc (II) and molybdenum (VI) with Schiff base derived from acylhydrazones have been prepared and characterized by elemental analysis, IR, 1H-NMR, thermal analysis and molar conductance studies. Both the two free hydrazones (ligands) that were synthesized acts as a tridentate dianionic ONO donor towards the four complex centers. The conductance measurements in DMF of all the four metal complexes, suggest that they are non-electrolytes. Singlets found in the region 12-14 ppm of the free hydrazones indicates the present of iminol in solution. Also the NMR of zinc complexes was not as a result of its poor solubility. In the FTIR spectra of the free hydrazones, the bands due to carbonyl group were observed in the region 1630-1650cm-1 and these are absent in the spectra of the complexes suggesting enolization and deprotonation of ligands, whereas for the metal complexes, in compounds A and C broad bands observed at 3409 and 3417cm-1 indicates the present of lattice water. In the thermal analysis, there is a weight loss due to lattice in compound A and C.
Abstract: The four complexes of zinc (II) and molybdenum (VI) with Schiff base derived from acylhydrazones have been prepared and characterized by elemental analysis, IR, 1H-NMR, thermal analysis and molar conductance studies. Both the two free hydrazones (ligands) that were synthesized acts as a tridentate dianionic ONO donor towards the four complex center...
Show More
