Luhaibi, Maadh Jumaah Owaid
(2019)
Design, Synthesis, Molecular
Docking And Cytotoxic Activity Of
New Ortho-Hydroxy Chalcone And
Pyrazoline Derivatives.
Masters thesis, Universiti Sains Malaysia.
Abstract
This study focused on the design and synthesis of new compounds with anticancer
activity. The compounds were constructed using the structure-based drug
design, focusing on their binding capabilities to the Colchicine (PDB code: IS AO)
active site in a bidentate manner, with the most energetically preferable binding modes
using Autodock Vina 1.1.2 and Discovery studio 4.1. In the molecular docking
analysis, the binding energy and interactions between protein receptors and ligands
provide a better understanding of the biological functions to determine the amino acid
residues which are crucial to docking interactions. The modification and replacement
of the pyrazoline structure and chaicone led to the development of the structureactivity
relationship and identified potent and selective inhibitors of drug design.
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