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A B C D E F G H I J K L M N O P Q R S T U V W X Y Z All
Otuokere, I. E.
- Molecular Mechanics Potential Energy Function of Angiotensin-Converting Enzyme (ACE) Inhibitor, Lisinopril
Abstract Views :279 |
PDF Views:4
Authors
Affiliations
1 Department of Chemistry, Michael Okpara University of Agriculture, Umudike, NG
1 Department of Chemistry, Michael Okpara University of Agriculture, Umudike, NG
Source
Asian Journal of Research in Pharmaceutical Sciences, Vol 4, No 3 (2014), Pagination: 118-124Abstract
Lisinopril (N2-[(1S)-1-carboxy-3-phenylpropyl]-L-lysyl-L-proline) is a drug of the angiotensin-converting enzyme (ACE) inhibitor class used primarily in treatment of hypertension, congestive heart failure, and heart attacks, and also in preventing renal and retinal complications of diabetes. Molecular mechanics potential energy function of Lisinopril was performed by conformational analysis and geometry optimization method using ArgusLab 4.0.1 software. The minimum potential energy was calculated by geometry convergence function. The most feasible potential energy for lisinopril to act as angiotensin-converting enzyme (ACE) inhibitor was found to be 78.73178401 kcal/mol.Keywords
Angiotensin-Converting Enzyme, Lisinopril, Arguslab 4.0.1, Potential Energy, Geometry Optimization.
References
- Lisinopril - Wikipedia, the free encyclopedia.URL: http://www.wikipedia.org/2014.
- Pollare T et al. Comparison of the effects of hydrochlorothiazide and captopril on glucose and lipid metabolism in patients with hypertension. N Engl J Med. 321; 1989: 321:868-873.
- Pollare T et al. Sensitivity to insulin during treatment with atenolol and metoprolol: a randomized, double-blind study of effects on carbohydrate and lipoprotein metabolism in patients with hypertension. N Engl J Med.,321; 1989: 868-873.
- Falkner B et al. Effect of angiotensin converting enzyme inhibitor (lisinopril) on insulin sensitivity and sodium transport in mild hypertension. Am J Hypertens. 8;1995:8:454-460.
- Paolisso G et al. ACE-inhibition improves insulin sensitivity in aged insulin resistant hypertensive patients. J Human Hypertens.6; 1992:175-179.
- Torlone E etal. Improved insulin action and glycemic control after long-term angiotensin converting enzyme inhibition in subjects with arterial hypertension and type II diabetes. Diabetes Care. 16; 1993: 1347-1355.
- Shamiss et al. The effect of enalapril with and without hydrochlorothiazide on insulin sensitivity and other metabolic abnormalities of hypertensive patients with NIDDM. Am J. Hypertens. 8; 1995: 276-281.
- Patchett A et al. "A new class of angiotensin-converting enzyme inhibitors". Nature 288 (5788); 1980: 280-300.
- "Hyperkalemia in the use of Lisinopril, who, when, how?".URL:http://www. eHealthMe.org/2010.
- "Lisinopril". US Marketed DrugsURL: http://www.drugsdb.eu./2014.
- AstraZeneca. "ZESTRIL (lisinopril) product insert".URL: http://www. accessdata.fda.gov/2011.
- Mark AT. Planaria Software LLC, Seattle, WA 2003.URL: http://www.arguslab.com
- Peng C (1995).Using redundant internal coordinates to optimize equilibrium geometries and transition states. J. Comp.Chem., 16; 1995: 49-51.
- Khalida B. Computer aided drug designing of imidazole free acyl piparazine derivative as a histamine H3 receptor antagonist, Pak. J. Biochem. Mol. Biol., 45(3);2012: 154-158.
- Mackerell AD et al. An All Atom Empirical Energy for the simulation of Nucleic Acids, J.Am. Chem. Soc. 117; 1995: 11946-11975.
- Mackerell AD Et a. All-atom Empirical Potential for Molecular Modelling and Dynamics Studies of Proteins. J. Phys. Chem. 102; 1998: 3586 - 3616.
- Schlenkrich M et al. An Empirical Potential Energy Function for Phospholipids: Criteria for Parameter Optimzation and Applications, in Biological Membranes: A molecularPerspective from Computation and Experiment , Birkhauser , 1996: 31-81.
- Ha S.N. A revised potential energy surface for molecular mechanics studies of carbohydrates, Carbohydr. Res. 180(2); 1988 : 207-221.
- Dewar MJS et al. AM1: A new general purpose quantum mechanical molecular model. J. Am. Chem. Soc. 107: 1985; 3902-3910.
- Afshan N, Conformational analysis (Geometry optimization) of nucleosidic antitumor antibiotic showdomycin by Arguslab 4 Software, Pak. J. Pharm. Sci., 22(1); 2009: 78-82.
- Complexation Behavior of 1-Phenyl-2,3-Dimethyl-4-(Benzylamino) Pyrazol-5-One Schiff Base Ligand with Manganese Ion
Abstract Views :197 |
PDF Views:2
Authors
Affiliations
1 Department of Chemistry, Michael Okpara University of Agriculture, Umudike, NG
1 Department of Chemistry, Michael Okpara University of Agriculture, Umudike, NG
Source
Research Journal of Science and Technology, Vol 8, No 4 (2016), Pagination: 199-203Abstract
Complexation behaviour of the Schiff base ligand, 1-phenyl-2,3-dimethyl-4-(benzylamino)pyrazole-5-one with manganese metal ion has been studied. The Schiff base ligand, 1-phenyl-2,3-dimethyl-4-(benzylamino)pyrazol-5-one was synthesized by the condensation reaction of 4-aminoantipyrine and benzaldehyde. The ligand and complex were characterized based on their colour, melting point, solubility, infrared and mass spectral analyses. Spectroscopic analyses suggested the involvement of C=N, C=O and chloride ions in chelation. A tetrahedral geometry was suggested for the manganese complex.Keywords
1-Phenyl-2,3-Dimethyl-4-(Benzylamino)Pyrazol-5-One, Manganese, Mass Spectra, Infrared, Schiff Base.- Co(II) and Fe(II) Mixed Ligand Complexes of Pefloxacin and Ascorbic Acid:Synthesis, Characterization and Antibacterial Studies
Abstract Views :180 |
PDF Views:3
Authors
Affiliations
1 Department of Chemistry, Michael Okpara University of Agriculture, Umudike, Umuahia, Abia State, NG
2 Department of Pure and Industrial Chemistry, Abia State University, Uturu, Abia State, NG
1 Department of Chemistry, Michael Okpara University of Agriculture, Umudike, Umuahia, Abia State, NG
2 Department of Pure and Industrial Chemistry, Abia State University, Uturu, Abia State, NG
Source
Research Journal of Science and Technology, Vol 8, No 4 (2016), Pagination: 215-220Abstract
Mixed ligand metal complexes of 1-ethyl-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxo-quinoline-3-carboxylic acid (pefloxacin) and ascorbic acid were synthesized using Fe(II) and Co(II). The mixed ligand complexes were characterized by IR, UV-Vis., 1H and 13C NMR spectroscopy to determine the complexation behaviour of the metal ions towards the mixed ligand. The yield, melting point, colour and solubility were determined. Electronic spectra of the mixed ligand complexes show intra ligand charge transfer, ligand to metal charge transfer and d-d transition. Based on the spectroscopic data obtained, the mixed complexes were proposed to have the formulae: [Fe(PfAs)]x and [Co(PfAs)]; Pf = pefloxacin and As = Ascorbic acid. The spectral studies of the mixed ligand complexes suggest that in the complexes, pefloxacin and ascorbic acid behaved as tridentate ligands coordinating through the two carbonyl oxygen atom and oxygen atom of the hydroxyl group in pefloxacin, while ascorbic acid coordinated through the oxygen of the carbonyl and enolic C-2 and C-3 hydroxyl groups. Octahedral structure was proposed for [Fe(PfAs)]x and [Co(PfAs)]x. The antibacterial activity of the ligand and the mixed ligand complexes was carried out against both gram positive and gram negative bacterial species which include; Staphylococcus aureus, E. coli., Bacillus subtilis, Pseudominas Spp. and Candida Spp. at 0.1g. The zone of inhibition of the pefloxacin-ascorbic acid mixed ligand complexes were significantly higher (P < 0.05) than the free ligands.Keywords
Pefloxacin, Synthesis, Mixed Ligand, Complexes, Antibacterial.- Computer-Aided Molecular Design of a Histone Deacetylase (HDAC) Inhibitor, N-Hydroxy-N-Phenyloctanediamide (Vorinostat)
Abstract Views :163 |
PDF Views:1
Authors
Affiliations
1 Department of Chemistry, Michael Okpara University of Agriculture, Umudike, NG
1 Department of Chemistry, Michael Okpara University of Agriculture, Umudike, NG
Source
Research Journal of Science and Technology, Vol 7, No 4 (2015), Pagination: 212-216Abstract
Vorinostat,(N-hydroxy-N-phenyloctanediamide) is in a class of medications called histone deacetylase (HDAC) inhibitors. It is a good chemotherapeutic agent for treating cutaneous T-cell lymphoma (CTCL, a type of cancer) in patients whose disease has not improved, has gotten worse, or has come back after taking other medications. Conformational analysis and geometry optimization of vorinostat was performed according to the Hartree-Fock (HF) calculation method by ArgusLab 4.0.1 software. Molecular mechanics calculations were based on specific interactions within the molecule. These interactions included stretching or compressing of bond beyond their equilibrium lengths and angles, torsional effects of twisting about single bonds, the Vander Waals attractions or repulsions of atoms that came close together, and the electrostatic interactions between partial charges in vorinostat due to polar bonds. The steric energy for vorinostat was calculated to be 0.030859 a.u. (19.364457 kcal/mol). It was concluded that the lowest energy and most stable conformation of vorinostat was 19.36445736 kcal/mol). The most energetically favourable conformation of vorinostat was found to have a heat of formation of 115441.244100 kcal/mol. The self-consistent field (SCF) energy was calculated by geometry convergence function using RHF/AM1 method in ArgusLab software. The most feasible position for vorinostat to act as histone deacetylase (HDAC) inhibitor was found to be -116.682947 au (-73219.720900 kcal/mol).Keywords
Arguslab, Vorinostat, Molecular Mechanics, Inhibitor, Cancer.- Potentiation of the Fungicidal Activity 1-(2, 4- Dihydroxyphenyl) Ethanone Ligand and Its Divalent Metal Complexes
Abstract Views :151 |
PDF Views:1
Authors
Affiliations
1 Department of Chemistry, Michael Okpara University of Agriculture, Umudike, NG
2 Department of Pharmacy, Nnamdi Azikiwe University, Awka, NG
3 Department of Chemistry, Anambra State University, Uli, NG
1 Department of Chemistry, Michael Okpara University of Agriculture, Umudike, NG
2 Department of Pharmacy, Nnamdi Azikiwe University, Awka, NG
3 Department of Chemistry, Anambra State University, Uli, NG
Source
Research Journal of Science and Technology, Vol 3, No 5 (2011), Pagination: 273-275Abstract
Newly synthesized 1-(2, 4-Dihydroxyphenyl) Ethanone ligand and its Co(II), Ni(II), Zn(II) and Pd(II) metal complexes were tested for their fungicidal potentials against Gibberela, Cercospora arachidicola, Physolopora piricola and Fusarium oxysporium.
Preliminary in vitro test for fungicidal activity of the ligand and complexes were carried out by the fungi growth inhibition method. In general, the ligand and the complexes displayed certain activity against the fungi species at 25ppm, 50ppm and 100ppm. The complexes are more toxic to the fungi species than the uncomplexed ligand at different concentrations. The inhibition percentage of the ligand and complexes increases as the concentration increases. The metal complexes show more increased activity than the corresponding ligands.
Keywords
1-(2, 4-Dihydroxyphenyl) Ethanone, Fungi, Inhibition, Complexes.- In Silico Geometry Optimization, Excited – State Properties of (2E)-N-Hydroxy-3-[3-(Phenylsulfamoyl) Phenyl] Prop-2-Enamide (Belinostat) and its Molecular Docking Studies with Ebola Virus Glycoprotein
Abstract Views :202 |
PDF Views:0
Authors
Affiliations
1 Department of Chemistry, Michael Okpara University of Agriculture, Umudike, NG
2 Department of Chemistry, Federal University of Technology, Owerri, NG
1 Department of Chemistry, Michael Okpara University of Agriculture, Umudike, NG
2 Department of Chemistry, Federal University of Technology, Owerri, NG
Source
Asian Journal of Pharmaceutical Research, Vol 5, No 3 (2015), Pagination: 131-137Abstract
The histone deacetylase inhibitor (2E)-N-hydroxy-3-[3-(phenylsulfamoyl) phenyl] prop-2-enamide (belinostat) is a drug designed for the treatment of hematological malignancies and solid tumors. Geometry optimization of (2E)-N-hydroxy-3-[3-(phenylsulfamoyl)phenyl]prop-2-enamide (belinostat) using Argus lab software was performed. Molecular mechanics calculations were based on specific interactions within the molecule. These interactions included stretching or compressing of bond beyond their equilibrium lengths and angles. The excited states of belinostat were created. The final self-consistent field (SCF) energy was found to be be - 126.3659168682 au (-79295.8815 kcal/mol). This is the average interaction between a given belinostat particle and other belinostat particles of a quantum-mechanical system consisting of many particles. The most energetically favourable conformation of belinostat was found to have a heat of formation of 581.1137 kcal/mol via PM3 (NDDO) RHF SCF Type. The steric energy calculated for belinostat was 0.64665673 a.u.(405.78359283 kcal/mol). Molecular docking result revealed the binding free energy. The global binding energy value -28.87 Kcal/mole was ranked first because it had the least energy. The most feasible position for belinostat to inhibit ebola virus glycoprotein was predicted to be -28.87 kcal/mol.Keywords
Belinostat, Molecular Mechanics, Arguslab Software, Docking, Ebola Vius.- Computational Study on Molecular Orbital’s, Excited State Properties and Geometry Optimization of Anti-Benign Prostatic Hyperplasia Drug, N- (1,1-Dimethylethyl)-3-oxo-(5α,17β)-4-Azaandrost-1-ene-17-Carboxamide
Abstract Views :152 |
PDF Views:0
Authors
Affiliations
1 Department of Chemistry, Michael Okpara University of Agriculture, Umudike, NG
2 Department of Chemistry, Federal University of Technology, Owerri, NG
1 Department of Chemistry, Michael Okpara University of Agriculture, Umudike, NG
2 Department of Chemistry, Federal University of Technology, Owerri, NG
Source
Asian Journal of Research in Pharmaceutical Sciences, Vol 4, No 4 (2014), Pagination: 169-173Abstract
Finasteride, N-(1,1-dimethylethyl)-3-oxo-(5α, 17β)-4-azaandrost-1-ene-17-carboxamide is a synthetic drug for the treatment of benign prostatic hyperplasia (BPH) and male pattern baldness (MPB). The electronic excited-state calculations were carried out by ZINDO semi-empirical method using ArgusLab 4.0.1 software. Conformational analysis (geometry optimization) of finasteride was carried out using PM3 semi-empirical QM parameterization according to Hartree-Fock calculation method by ArgusLab 4.0.1 software. All the results obtained from molecular orbital's, electronic excited state properties and electrostatic potential map suggested the active charged groups in the molecule where interaction with the receptor 5α - reductase is probable. The geometry convergence map of finasteride clearly showed a decrease in potential energy with the progress of rotation. The minimum potential energy was calculated to be -100315.73 kcal/mol (-159.86 au). The best conformation of finasteride was found to be - 100315.73 kcal/mol which is the minimum potential energy calculated by geometry convergence function using ArgusLab software; performed according to Hartree-Fock calculation method. The most feasible position for finasteride to inhibit the receptor 5α - reductase was found to be -100315.73 kcal/mol.
Keywords
Finasteride, ArgusLab 4.0.1 Software, Benign Prostatic Hyperplasia, Geometry Optimization, Potential Energy.- Conformation Analysis and Self-Consistent Field Energy of Immune Response Modifier, 1-(2-methylpropyl)-1H-imidazo[4,5]quinolin-4-amine (Imiquimod)
Abstract Views :180 |
PDF Views:2
Authors
Affiliations
1 Department of Chemistry, Michael Okpara University of Agriculture, Umudike, NG
1 Department of Chemistry, Michael Okpara University of Agriculture, Umudike, NG
Source
Asian Journal of Research in Pharmaceutical Sciences, Vol 5, No 3 (2015), Pagination: 175-180Abstract
1-(2-methylpropyl)-1H-imidazo[4,5]quinolin-4-amine (imiquimod) is an immune response modifier and is used to treat genital warts, superficial basal cell carcinoma, and actinic keratosis. Conformational analysis and geometry optimization of imiquimiod was performed according to the Hartree-Fock (HF) calculation method by ArgusLab 4.0.1 software. Molecular mechanics calculations were based on specific interactions within the molecule. These interactions included stretching or compressing of bond beyond their equilibrium lengths and angles, torsional effects of twisting about single bonds, the Van der Waals attractions or repulsions of atoms that came close together, and the electrostatic interactions between partial charges in imiquimod due to polar bonds. The steric energy for imiquimiod was calculated to be 59.09 kcal/mol. It was concluded that the lowest energy and most stable conformation of imiquimiod was 59.09 kcal/mol. The most energetically favourable conformation of imiquimiod was found to have a heat of formation of 908.38 kcal/mol. The self-consistent field (SCF) energy was calculated by geometry convergence function using ArgusLab software. The most feasible position for the drug to interact with the receptor was found to be -95.99 au (-60240.26 kcal/mol).Keywords
Imiquimod, Self-Consistent Field, Arguslab Software, Conformational Analysis.- Synthesis, Characterization, in vivo Antimalarial Studies and Geometry Optimization of Lumefantrine/Artemether Mixed Ligand Complexes
Abstract Views :179 |
PDF Views:0
Authors
Affiliations
1 Department of Chemistry, Michael Okpara University of Agriculture, Umudike, NG
1 Department of Chemistry, Michael Okpara University of Agriculture, Umudike, NG
Source
Research Journal of Pharmaceutical Dosage Form and Technology, Vol 7, No 1 (2015), Pagination: 59-68Abstract
Fe(III). Zn(II), Cu(II), Cd(II), Ni(II) and Co(II) complexes of Artemether/Lumefantrine were synthesized. The yield, colour, melting point and solubility of the complexes and antimalarial drug were determined.. The complexes were stable, non hygroscopic solids with high melting points. The electronic spectra showed that all the complexes and antimalarial drug absorbed in ultraviolet region because of the presence of C=Cchromophore and ligand to metal charge transfer (LMCT). The infrared spectra of the complexes showed evidence of coordination through the lone pair electrons of nitrogen atom (C-N) stretch in Lumefantrine, lone pair of electrons of oxygen atom (R-O-R) stretch and S=O functional group . In most of he complexes, Artemether behave as a tridentate ligand while Lumefantrine behave as a monodentate ligand. From the in vivo antimalarial studies ,it was evident that the addition of the metal to the mixed ligand did not impede/hinder the therapeutic value of the mixed ligand. Thus, it was deduced that Ni-artemether/lumefantrine and Cu-artemether/lumefantrine complexes were more effective than artermetherlumefantrine alone against strains of Plasmodium Berghei. Geometry optimization of artemether/lumefantrine complexes were performed using ArgusLab 4.0.1 software. The minimum potential energy was calculated by geometry convergence function using ArgusLab software. The most feasible position for the complexes to inhibit angiogenesis and modulate host immune function was found to be in the range 591.5027 - 727.0168 Kcal/mol.Keywords
Artemether, Lumefantrine, Complexes, Infrared, Malaria.- Synthesis, Characterization and Molecular Mechanics Potential Energy Evaluation of 4-Amino-2, 3-Dimethyl-1-Phenyl-3-Pyrazolin-5-One Ligand and its Transition Metal Complexes
Abstract Views :173 |
PDF Views:0
Authors
Affiliations
1 Department of Chemistry, Michael Okpara University of Agriculture, Umudike, NG
2 Department of Chemistry, Federal University of Technology, Owerri, NG
1 Department of Chemistry, Michael Okpara University of Agriculture, Umudike, NG
2 Department of Chemistry, Federal University of Technology, Owerri, NG
Source
Research Journal of Pharmaceutical Dosage Form and Technology, Vol 7, No 2 (2015), Pagination: 129-133Abstract
4-amino-2,3-dimethyl-1-phenyl-3-pyrazolin-5-one is a metabolite of aminopyrine with analgesic, antiinflammatory, and antipyretic properties. Cd(II), Co(II), Cu(I), Ni(II), Pt(II) and Zn(II) complexes of 4-amino- 2,3-dimethyl-1-phenyl-3-pyrazolin-5-one have been synthesized. The ligand and complexes were characterized based on electronic, infrared, 1H NMR and 13C NMR spectroscopy. Spectroscopic investigation revealed that the ligand coordinated to the metal ions through the carbonyl and amino functional groups. 4-amino-2,3-dimethyl-1- phenyl-3-pyrazolin-5-one behaved as a bidentate ligand. Five membered ring chelates complexes were formed. Molecular mechanics potential energy evaluation showed that the most feasible position for 4-amino-2,3- dimethyl-1-phenyl-3-pyrazolin-5-one and its complexes to exhibit analgesic, anti-inflammatory and antipyretic activity was found to be in the range 56.75143626 - 82.65547188 kcal/mol.Keywords
4-amino-2,3-dimethyl-1-phenyl-3-pyrazolin-5-one, Complexes, Energy, Spectra, Ligand.- Electronic and Fourier Transform Infrared Spectroscopic Characterization of Dicomponent Antimalarial Drugs Sold in Nigeria Drug Stores
Abstract Views :174 |
PDF Views:0
Authors
Affiliations
1 Department of Chemistry, Michael Okpara University of Agriculture, Umudike, NG
2 Department of Industrial Chemistry, Federal University of Technology, Owerri, NG
1 Department of Chemistry, Michael Okpara University of Agriculture, Umudike, NG
2 Department of Industrial Chemistry, Federal University of Technology, Owerri, NG
Source
Research Journal of Pharmaceutical Dosage Form and Technology, Vol 7, No 2 (2015), Pagination: 143-148Abstract
Dicomponent antimalarial drugs were purchased from different drug stores in Nigeria. The electronic and vibrational spectra characterization of these drugs was carried out. The electronic spectra of these drugs showed that they absorbed in the ultraviolet and visible region. The presence of chromophores C=C, C=N, S=O were suggested. The functional groups present in the infrared spectra showed that the active ingredients in the drugs were actually present. The suggested active ingredients of the dicomponent drug mixtures are sulfadoxine/pyrimethamine and dihydroartemisinin and piperaquine phosphate. Our forensic results showed that the antimalarial drugs are of quality standard.Keywords
Antimalarial, Spectra, Substandard, Dicomponent, Infrared, UV-Visible.- Quantum Chemical Studies of Anti-Cancer Chemotherapy Drug 4-Amino- 1-[(2R,3R,4S,5S)-3,4,5-Trihydroxytetrahydrofuran-2-yl]-1,3,5-Triazin- 2(1H)-one (Azacitidine)
Abstract Views :170 |
PDF Views:2
Authors
Affiliations
1 Department of Chemistry, Michael Okpara University of Agriculture, Umudike, NG
1 Department of Chemistry, Michael Okpara University of Agriculture, Umudike, NG
Source
Research Journal of Pharmacognosy and Phytochemistry, Vol 7, No 4 (2015), Pagination: 203-208Abstract
4-amino-1-[(2R,3R,4S,5S)-3,4,5-trihydroxytetrahydrofuran-2-yl]-1,3,5-triazin-2(1H)-one (azacitidine) is an anticancer chemotherapy drug mainly used in the treatment of myelodysplastic syndrome (MDS). Azacitidine is a chemical analogue of the cytosine, a nucleoside found in DNA and RNA. Conformational analysis and geometry optimization of azacitidine was performed according to the Hartree-Fock (HF) calculation method by ArgusLab 4.0.1 software. Molecular mechanics calculations were based on specific interactions within the molecule. These interactions included stretching or compressing of bond beyond their equilibrium lengths and angles, torsional effects of twisting about single bonds, the Vander Waals attractions or repulsions of atoms that came close together, and the electrostatic interactions between partial charges azacitidine due to polar bonds. Surface created to visualize ground state properties as well as excited state properties such as orbital, electron densities, electrostatic potential (ESP) spin densities. The generated grid data were used to make molecular orbital surface, visualized the molecular orbital, electrostatic potential map and electron density surface. The steric energy for azacitidine was calculated to be 0.12162642 a.u.( 76.32179805 kcal/mol). It was concluded that the lowest energy and most stable conformation of azacitidine was 0.12162642 a.u.( 76.32179805 kcal/mol) The most energetically favourable conformation of azacitidine was found to have a heat of formation of 157.6452 kcal/mol. The self-consistent field (SCF) energy was calculated by geometry convergence function using RHF/PM3 method in ArgusLab software. The most feasible position for azacitidine to induce antineoplastic activity in the receptor was found to be -110.6126839099 au (- 69410.5697 kcal/mol)Keywords
Azacitidine, Molecular Mechanics, Arguslab Software, SCF Energy.- Quantum Chemical Studies of Anti-Prostatic Carcinoma Drug N-[4-cyano- 3-(trifluoromethyl)phenyl]-2-hydroxy-2-methyl-3-[(4-methylphenyl)sulfonyl] Propanamide (bicalutamide)
Abstract Views :177 |
PDF Views:2
Authors
Affiliations
1 Department of Chemistry, Michael Okpara University of Agriculture, Umudike, NG
1 Department of Chemistry, Michael Okpara University of Agriculture, Umudike, NG
Source
Research Journal of Pharmacognosy and Phytochemistry, Vol 7, No 4 (2015), Pagination: 214-218Abstract
N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methyl-3-[(4-methylphenyl)sulfonyl]propanamide (bicalutamide) is an oral medication that is used for treating cancer of the prostate. It belongs to a class of drugs called anti- androgens. Quantum chemical studies of bicalutamide were based on Arguslab software. The steric energy was evaluated in terms of potential energy as a sum of energies associated with bonded interactions (bond length, bond angle and dihedral angle) as well as non-bonded interactions (van der Waals and electrostatic). Surfaces were created to visualize excited state properties such as highest occupied molecular orbital's, lowest unoccupied molecular orbital's and electrostatic potential (ESP) mapped density. The steric energy for bicalutamide was calculated to be 0.963933 a.u. (604.877867 kcal/mol). The most energetically favourable conformation of bicalutamide was found to have a heat of formation of 7696.375900 kcal/mol. The self-consistent field (SCF) energy was calculated by geometry convergence function using RHF/PM3 method in ArgusLab software. The most feasible position for bicalutamide to block androgen receptors on the cells of tissues was found to be -189.888176 au ( -119156.737100 Kcal/mole).Keywords
Arguslab Software, Bicalutamide, Steric Energy, Receptors, Surfaces.- Conformational Analysis and Excited - State Properties of a Highly Potent and Totally Selective Aromatase Inhibitor, 4,4'-(1H-1,2,4-Triazol-1-Ylmethanediyl) Dibenzo Nitrile (Letrozole)
Abstract Views :214 |
PDF Views:0
Authors
Affiliations
1 Department of Chemistry, Michael Okpara University of Agriculture, Umudike, NG
1 Department of Chemistry, Michael Okpara University of Agriculture, Umudike, NG
Source
Research Journal of Pharmacology and Pharmacodynamics, Vol 7, No 4 (2015), Pagination: 176-180Abstract
4,4'-(1H-1,2,4-triazol-1-ylmethanediyl)dibenzonitrile (letrozole) is a highly potent and totally selective aromatase inhibitor used in treatment of early breast cancer in women who have experienced menopause (end of monthly menstrual periods) and who have had other treatments, such as radiation or surgery to remove the tumor. Conformational analysis studies of letrozole were based on Arguslab software. The molecular mechanics potential energy function wer evaluated in terms of energies associated with bonded interactions (bond length, bond angle and dihedral angle) as well as non-bonded interactions (Vander Waals and electrostatic). Surfaces were created to visualize excited state properties such as highest occupied molecular orbital's, lowest unoccupied molecular orbital's and electrostatic potential (ESP) mapped density. The steric energy for letrozole was calculated to be 0.116739 a.u. (73.255075 kcal/mol). The most energetically favourable conformation of letrozole was found to have a heat of formation of 1208.5864 kcal/mol. The self-consistent field (SCF) energy was calculated by geometry convergence function using RHF/AM1 method with a net charge of -1 and valence electron of 94 , in ArgusLab software. The most feasible position for letrozole to act as a highly potent and totally selective aromatase inhibitor was found to be -116.271466 au (-72961.512600 kcal/mol)Keywords
Arguslab, Letrozole, Molecular Mechanics, Conformation Analysis, Aromatase Inhibitor.- Molecular Mechanics Geometry Optimization and Excited - State Properties of Cardioprotective Drug 4, 4'-(2S)-Propane-1, 2-Diyldipiperazine-2, 6-Dione (Dexrazoxane)
Abstract Views :196 |
PDF Views:2
Authors
Affiliations
1 Department of Chemistry, Michael Okpara University of Agriculture, Umudike, NG
1 Department of Chemistry, Michael Okpara University of Agriculture, Umudike, NG
Source
Research Journal of Pharmacology and Pharmacodynamics, Vol 7, No 3 (2015), Pagination: 137-142Abstract
Dexrazoxane (4,4'-(2S)-propane-1,2-diyldipiperazine-2,6-dione) a cyclic derivative of edetic acid, is a site-specific cardioprotective agent that effectively protects against anthracycline-induced cardiac toxicity. Geometry optimization was performed using Arguslab software. The atomic coordinates, bond length, bond angles, dihedral angles, Muliken atomic charges, ZDO atomic charges and final steric energy evaluation of dexrazoxane were calculated. The highest occupied molecular orbitals, lowest unoccupied molecular orbital, electron clouds, and electrostatic potential mapped density surfaces were created. Heat of Formation of dexrazoxane was 622.179600 kcal/mol. The steric energy calculated for dexrazoxane was 0.026350 a.u. (16.535264 kcal/mol). SCF energy was found to be -129.162975 au (-81051.064000 kcal/mol) as calculated by RHF/AM1 method, performed by Argusl ab 4.0.1 suite. The SCF energy represents the most feasible energy where dexrazoxane would bind to the receptor for effective protection against anthracycline-induced cardiac toxicity.Keywords
Arguslab Software, Dexrazoxane, Molecular Mechanics, in Silico, Geometry Optimization.- Nutritional Potentials of Rhynchophorus phoenicis (Raphia palm weevil): Implications for Food Security
Abstract Views :171 |
PDF Views:1
Authors
Affiliations
1 Department of Chemistry, Anambra State University, Uli, NG
2 Department of Chemistry, Michael Okpara University of Agriculture, Umudike, NG
3 Anambra State University, Uli, NG
4 Department of Pure and Industrial Chemistry, Nnamdi Azikiwe University, Awka, NG
1 Department of Chemistry, Anambra State University, Uli, NG
2 Department of Chemistry, Michael Okpara University of Agriculture, Umudike, NG
3 Anambra State University, Uli, NG
4 Department of Pure and Industrial Chemistry, Nnamdi Azikiwe University, Awka, NG
Source
Asian Journal of Research in Chemistry, Vol 4, No 3 (2011), Pagination: 452-454Abstract
Proximate and chemical analysis were carried out on the Early Larva (EL) and Late Larva (LL) stages of Raphia palm weevil (Rhynchophorus Phoenicis) to ascertain its nutrition potentials. The Late Larva stage had the highest protein content of 10.50% while 9.10% was recorded for early larva stage. All other essential classes of food and amino acids were detected in varying amounts. The values derived for macro elements such as calcium, potassium and iron were (0.28 ± 0.01mg/100g), (455.00 ± 21.00mg/100g) and (6.50 ± 0.40mg/100g) respectively for Early Larva stage; (0.27 ± 0.01mg/100g), (457.50 ± 10.61mg/100g) and (6.00 ± 1.10mg/100g) respectively for Late Larva stage. The results of the mineral contents showed that nutritive contents of Phynchophorus phoenicis at LL stage are higher than EL stage. The study attests that both stages of the insect larva could form a base for food security by providing nutritious food to meet people dietary needs for active and healthy life.
Keywords
Food Security, Phynchophorus phoenicis, Malnutrition, Macro Elements.- Evaluation of Citrillus vulgaris (Watermelon) Seed Oil As a Source of Alternative Energy to Diesel Oil
Abstract Views :171 |
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Authors
Affiliations
1 Department of Chemistry, Anambra State University, Uli, NG
2 Department of Chemistry, Michael Okpara University of Agriculture, Umudike, NG
3 Anambra State University, Uli, NG
4 Department of Chemistry, Nnamdi Azikiwe University, Awka, NG
1 Department of Chemistry, Anambra State University, Uli, NG
2 Department of Chemistry, Michael Okpara University of Agriculture, Umudike, NG
3 Anambra State University, Uli, NG
4 Department of Chemistry, Nnamdi Azikiwe University, Awka, NG
Source
Asian Journal of Research in Chemistry, Vol 4, No 3 (2011), Pagination: 466-467Abstract
Diesel engines represent most widely used machines in agriculture. The exhaust gases from the combustion of fossil fuels in the engines pollute the environment. Watermelon seed (Citrillus vulgaris) oil was evaluated for its physical and chemical properties as fuel for diesel engines. Oil was extracted from watermelon seed by soxhlet method. The oil yield was 20% and the oil was comparatively analyzed for fuel properties: relative density, refractive index, viscosity, water content, calorific value, gross calorific value ash content and burning characteristics. Trace metal and IR spectra analysis were also determined. Results showed that the watermelon seed oil could be utilized as substitute for diesel oil.
Keywords
Diesel Oil, Citrillus vulgaris, Alternative, Seed Oil, Fuel Properties.- Complexation Behavior of Benzene-1,2-Diyldimethaniminedibenzoic Acid towards Divalent Metal Ions
Abstract Views :186 |
PDF Views:1
Authors
Affiliations
1 Department of Chemistry, Michael Okpara University of Agriculture, Umudike, NG
2 Department of Industrial Chemistry, Anambra State University, Uli, NG
3 Department of Pure and Industrial Chemistry, Nnanmdi Azikiwe University, Awka, NG
1 Department of Chemistry, Michael Okpara University of Agriculture, Umudike, NG
2 Department of Industrial Chemistry, Anambra State University, Uli, NG
3 Department of Pure and Industrial Chemistry, Nnanmdi Azikiwe University, Awka, NG
Source
Asian Journal of Research in Chemistry, Vol 3, No 4 (2010), Pagination: 973-976Abstract
New Schiff base ligand (benzene-1,2-diyldimethaniminedibenzoic acid) was prepared via condensation of o-phthaldehyde and 2-aminobenzoic acid in 1:2 ratio. Metal complexes were prepared and characterized using elemental analyses, IR, molar conductance, electronic spectra, 1H NMR and 13CNMR. From the elemental analyses and spectra data, the complexes were proposed to have the general formulae [M(L2)] (where M=Co(II), Ni(II), Cu(II) and Zn(II)). The molar conductance data revealed that all the metal chelates were non-electrolytes. IR spectra suggested coordination to the metal ions in a bi-negative tetradentate manner with NOON donor sites of the azomethine-N and carboxylate-O. The 1H NMR spectral data indicate that the two carboxylate protons are also displaced during complexation. Formula determination using method of continuous variation gave metal:ligand ratio of 1:1. Based on spectra studies, a tetrahedral geometry have been proposed for the complexes.Keywords
Schiff Base, Transition Metal Complexes, Spectroscopy, Molar Conductance.- Investigation of Possible Impact of 2,4,6-Trinitrotoluene (TNT) Explosive Seismic Energy Source on the Nitrate Content of Groundwater in Sagbama Area, Niger Delta, Nigeria
Abstract Views :178 |
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Authors
Affiliations
1 Department of Geology, Michael Okpara University of Agriculture, Umudike, NG
2 Institute of Geosciences and Space Technology, Rivers State University of Science and Technology, Port Harcourt, NG
3 Department of Chemistry, Michael Okpara University of Agriculture, Umudike, NG
1 Department of Geology, Michael Okpara University of Agriculture, Umudike, NG
2 Institute of Geosciences and Space Technology, Rivers State University of Science and Technology, Port Harcourt, NG
3 Department of Chemistry, Michael Okpara University of Agriculture, Umudike, NG
Source
Research Journal of Engineering and Technology, Vol 8, No 1 (2017), Pagination: 63-67Abstract
The impact of 2,4,6-trinitrotoluene (TNT) high explosive seismic blasting operations on the nitrate content of groundwater in Sagbama area, Niger Delta, Nigeria was investigated. A total amount of 116,349.2 kg 2,4,6- trinitrotoluene (TNT) was detonated in 60, 398 source point in an area of 771.26 square kilometers of Sagbama area. Eleven boreholes was used to study the impact of the TNT shots in Sagbama area. Ultraviolet spectroscopic method was used in the determination of nitrate in the groundwater. A control sample was taken from the borehole stations by sampling a day before detonation of TNT. Subsequently, sampling was carried out a day after TNT detonation and then, on a fourth-nightly basis. The average nitrate value of the control (water before detonation) was 2.53 mg/l. After dynamite detonation, the average measured nitrate values ranged from 2.56 to 2.65 mg/l. These variations of the water sample test values in comparison with the values of the control samples were not significant enough to be said that there was any groundwater contamination. Computation of the grain size distribution curve parameters yielded a permeability value of 3.24 cm/sec. The representative litho logy of Sagbama area as revealed by the borehole logging showed that they are mainly non-plastics also categorized as cohensionless sands. The presence of silty sands at 4 to 5m depths could be an obstruction to infiltration of contaminants from dynamite detonation. However, the nitrate content of the groundwater was below 10 mg/l compliance limit of U.S. Environmental Protection Agency (EPA) standards.Keywords
2,4,6-Trinitrotoluene, Nitrate, Sagbama, Lithology, Groundwater.- Synthesis, Characterization and Antimalarial Studies of Cd(II), Cu(I) and Ni(II) Complexes of 5-(4-Chlorophenyl)-6-Ethyl-2,4-Pyrimidinediamine and 4-Amino-N-(5,6-Dimethoxy-4-Pyrimidinyl) Benzenesulfonamide Mixed Ligand
Abstract Views :147 |
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Authors
Affiliations
1 Department of Chemistry, Michael Okpara University of Agriculture, Umudike, NG
2 Department of Biochemistry, Michael Okpara University of Agriculture, Umudike, NG
1 Department of Chemistry, Michael Okpara University of Agriculture, Umudike, NG
2 Department of Biochemistry, Michael Okpara University of Agriculture, Umudike, NG
Source
Asian Journal of Pharmacy and Technology, Vol 4, No 4 (2014), Pagination: 211-217Abstract
Cd(II), Cu(I) and Ni(II) complexes of 5-(4-chlorophenyl)-6-ethyl-2,4-pyrimidinediamine (pyrimethamine) and 4-Amino-N-(5,6-dimethoxy-4-pyrimidinyl) benzenesulfonamide (sulfadoxine) mixed ligand have been synthesized. The melting point, solubility, yield and colour of the complexes were determined. The mixed ligand and complexes are stable, non hygroscopic, exhibited high melting points and are soluble in polar solvents. The complexes were characterized based on ultraviolet-visible and infrared spectroscopy. The electronic spectra of the ligands and complexes showed intraligand charge transfer (ILCT), ligand to metal charge transfer (LMCT) and d→d transitions. Infrared spectrum of cadmium complex suggested coordination through NH2 groups of pyrimethamine and sulfadoxine. The infrared spectra of Cu(I) and Zn(II) suggested complexation through one NH2 group of pyrimethamine (monodentate) and S=O group of sulfadoxine (bidentate). A trigonal geometry was suggested for the metal complexes. Antimalarial investigations showed that sulfadoxine/pyrimethamine-metal complexes are more effective than sulfadoxine/pyrimethamine alone against strains of Plasmodium berghei.Keywords
Sulfadoxine, Pyrimethamine, Mixed Ligand, Metal Complexes, Antimalarial, Spectroscopy.- Complexation Behavior of 1-(2, 4-Dihydroxyphenyl) Ethanone Ligand Towards Co(II), Ni(II), Zn(II) and Pd(II) Metal Ions
Abstract Views :174 |
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Authors
Affiliations
1 Department of Chemistry, Michael Okpara University of Agriculture, Umudike, NG
2 Department of Industrial Chemistry, Anambra State University, Uli, NG
3 Department of Pure and Industrial Chemistry, Nnamdi Azikiwe University, Awka, NG
1 Department of Chemistry, Michael Okpara University of Agriculture, Umudike, NG
2 Department of Industrial Chemistry, Anambra State University, Uli, NG
3 Department of Pure and Industrial Chemistry, Nnamdi Azikiwe University, Awka, NG