Docking and 3D-QSAR Studies on Some HCV NS5b Inhibitors
Yasmine Shafike Moemen,
Ahmed Mahmoud El-Nahas,
Ahmed Helmy Ebraheem Hassan,
Safwat Abdel-Azeim,
Serry Atta Atta El-Bialy
Issue:
Volume 3, Issue 4, August 2017
Pages:
49-59
Received:
22 September 2016
Accepted:
7 August 2017
Published:
23 October 2017
Abstract: A theoretical study has been carried out to interpret and support experimental findings regarding inhibition mechanism of HCV NS5b. Twenty-five HCV NS5b inhibitors were docked by QM-Polarized Ligand Docking (QPLD) technique. The comparative molecular field analysis (CoMFA) and comparative molecular similarity indices analysis (CoMSIA) methods were used to derive 3D-QSAR models for the selected inhibitors. The CoMFA and CoMSIA models show good cross-validated (Q2) and non-cross-validated (R2) coefficients for the suggested inhibitors of 0.43, 0.98 and 0.65, 0.99, respectively. The inhibition mechanism was explored and validated. Details of the interactions between the inhibitors and HCV NS5b are given in terms of steric, electrostatic, hydrophobic, hydrogen bonding fields. Enhancing potency via substitutions at positions, which were explored based on these parameters. A good correlation was found between 3D-QSAR and docking results.
Abstract: A theoretical study has been carried out to interpret and support experimental findings regarding inhibition mechanism of HCV NS5b. Twenty-five HCV NS5b inhibitors were docked by QM-Polarized Ligand Docking (QPLD) technique. The comparative molecular field analysis (CoMFA) and comparative molecular similarity indices analysis (CoMSIA) methods were ...
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Phytochemical Constituents, Biological Activities, Therapeutic Potentials and Nutritional Values of Moringa oleifera (Zogale): A Review
Adamu Idris Maizuwo,
Aminu Sharif Hassan,
Hassanah Momoh,
Jabir Abdullahi Muhammad
Issue:
Volume 3, Issue 4, August 2017
Pages:
60-66
Received:
20 June 2017
Accepted:
21 August 2017
Published:
28 October 2017
Abstract: Moringa oleifera popularly known as Zogale in Northern Nigeria is one of the most widely distributed and cultivated plant species in the region. Moringa oleifera is a small or middle-sized tree, about 10m in height and is cultivated for different purposes such as vegetable, spice, medicine, for cooking and cosmetic oil. Different parts of this plant contain a profile of important minerals, and are a good source of protein, vitamins, β-carotene, amino acids and various phenolics. It was reported that Moringa trees are used to overcome malnutrition, especially in infants and nursing mothers, due to the presence of essential nutritional composition. Moringa leaves contain more vitamin A, calcium, iron, vitamin C, and potassium than carrots, milk, spinach, oranges and bananas respectively, and the protein quality of Moringa leaves is more than that of milk and eggs. An overview of phytochemical constituents present, biological activities, therapeutic potentials and their nutritional values are given in this paper.
Abstract: Moringa oleifera popularly known as Zogale in Northern Nigeria is one of the most widely distributed and cultivated plant species in the region. Moringa oleifera is a small or middle-sized tree, about 10m in height and is cultivated for different purposes such as vegetable, spice, medicine, for cooking and cosmetic oil. Different parts of this plan...
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