Informatics Publishing Limited

U. V. Ezenobi ¹, F. J. Amaku ¹, Agbidi ¹, Chioma ¹

Affiliations
1 Department of Chemistry, Michael Okpara University of Agriculture, Umudike, NG

Abstract

The numerous health benefits associated with Ricinus Communis seeds (Ogiri-okpei) are as a result of the numerous vitamins identified and phytochemical content of Ogiri-okpei.proximate, minerals and vitamin composition of Ricinus Communis were investigated using standard analysis. Result shows that the spices Ricinus Communis seeds contains the following phytochemicals respectively; Phytate4.36±0.06, Tannins 0.64±0.02 , Saponins0.34±0.02, Flavonoid0.13±0.01, Alkaloid 0.84±0.00, Phenol 0.08±0.00, Steroid 0.08±0.00. Other important minerals like calcium, magnesium, sodium, phosphorus and iron were present as well as vitamins (niacin, thiamin, riboflavin, ascorbic acid and vitamin A).

Keywords

Ricinus communis, Phytate, Steroid, Niacin, Thiamin.

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U. V. Ezenobi ¹, F. J. Amaku ¹, Agbidi Chioma ¹

Affiliations
1 Department of Chemistry, Michael Okpara University of Agriculture, Umudike, NG

Abstract

The phytochemical, proximate, minerals and vitamin composition of Piper guineese seeds were investigated using standard analysis. Result shows that the Piperguineese seeds contains the following phytochemicals respectively; phytate 0.39±0.01, Tannins 1.30±0.01, saponins 0.25±0.00, flavonoid 0.26±0.00, alkaloid 1.58±0.01, phenol 0.01±0.01, steroid 0.06±0.00. The crude protein was found to be (6.67±0.05), moisture content as 12.41 ± 0.06 and. 314. 28±0.007 of potassium was obtained. Other important minerals like calcium, magnesium, sodium, phosphorus and iron were present as well as vitamins (niacin, thiamin, riboflavin, ascorbic acid and vitamin A).

Keywords

Piper guineese Seeds, Niacin, Thiamin, Riboflavin, Alkaloid, Phenol, Steroid.

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E. K. Okoro ¹, F. J. Amaku ¹, I. A. Okoro ¹

Affiliations
1 Department of Chemistry, Michael Okpara University of Agriculture, Umudike, NG

Abstract

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.

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I. E. Otuokere ¹, F. J. Amaku ¹

Affiliations
1 Department of Chemistry, Michael Okpara University of Agriculture, Umudike, NG

Abstract

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.

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I. E. Otuokere ¹, F. J. Amaku ¹, C. O. Alisa ²

Affiliations
1 Department of Chemistry, Michael Okpara University of Agriculture, Umudike, NG
2 Department of Chemistry, Federal University of Technology, Owerri, NG

Abstract

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.

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I. E. Otuokere ¹, F. J. Amaku ¹

Affiliations
1 Department of Chemistry, Michael Okpara University of Agriculture, Umudike, NG

Abstract

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.

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I. E. Otuokere ¹, F. J. Amaku ¹

Affiliations
1 Department of Chemistry, Michael Okpara University of Agriculture, Umudike, NG

Abstract

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.

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I. E. Otuokere ¹, F. J. Amaku ¹

Affiliations
1 Department of Chemistry, Michael Okpara University of Agriculture, Umudike, NG

Abstract

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.

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I. E. Otuokere ¹, F. J. Amaku ¹

Affiliations
1 Department of Chemistry, Michael Okpara University of Agriculture, Umudike, NG

Abstract

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.

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I. E. Otuokere ¹, F. J. Amaku ¹

Affiliations
1 Department of Chemistry, Michael Okpara University of Agriculture, Umudike, NG

Abstract

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.

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