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Amaku, F. J.
- Gas Chromatography-Mass Spectrometry Determination of Bioactive Components in Annona muricata Seed (Soursop Seed) Methanol Extract
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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 8, No 4 (2016), Pagination: 231-234Abstract
Traditionally, Annona muricata is been used in the treatment of diseases. Phytocompounds of Annona muricata seed methanol extract were determined by gas chromatography-mass spectrometry analysis. The result obtained from the GC-MS analysis of methanol extract of Annona muricata seed led to identification of four(4) compounds. The components were identified by comparing their retention indices and mass spectra fragmentation patterns with those stored in the National Institute of Standards and Technology (NIST) library. The major constituents reported are hexadecanoic acid (16.39 %), 2,6-dimethyl-1,7-octadien-3-ol (17.50%), 9-octadecanoic acid(53.92%) and nonadecanoic acid (12.19%).Keywords
Chromatogram, Annona muricata, Retention Indices, Mass Spectra.- 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)
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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)
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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