Development of a structure-based drug design module for a bioengineering lab.

摘要

This thesis is focused on the development of a laboratory module for structure-based drug design. The process of structure-based drug design is thoroughly explored and simplified into five steps involving choosing the target, visualizing the target structure, identifying the binding site, docking the ligands, and evaluating them. The drug design for osteoarthritis was performed using the COX-2 enzyme as the drug target. Five ligand compounds, acetyl salicylic acid, rofecoxib, celecoxib, SC-558, and fucoxanthin were docked to the drug target individually with the help of UCSF DOCK software. Three ligands (rofecoxib, celecoxib, SC-558) unambiguously showed selective affinity for COX-2. The docked ligands, when evaluated using Lipinski's analysis, showed less absorption capabilities with increase in molecular weight and partition coefficient.