Comparative Docking Study of Azole Derivatives on Toll-Like Receptor 1

Abstract

Molecular docking study of newly synthesized azole derivatives was performed through Swiss Dock online tool. Various supportive drug design tools like Marvin Sketch for drawing ligand molecules and Discovery Studio Visualizer for preparing protein molecules were also played important role during docking study. In docking study azole derivatives were used as ligand whereas Toll-like receptors which is a part of innate immunity were used as receptor for ligand. The principle/theory behind this docking study is that the various toll-like receptors generate non-specific immune response against various pathogenic microbes when they are activated by any type of suitable ligand molecules. File related to crystallographic structure of TLR1 (PDB ID: 6nih) were downloaded in the form of .pdb from Protein Data Bank (https://www.rcsb.org/) online database. Ligand file prepared in the form of. mol2 format by Marvin Sketch. Based on lowest negative docking score value azole derivative T1 showed best result, which is comparable to the standard drug compound Ciprofloxacin whose docking score is predicted to be -9.64. This docking study will help differentiate preexisting molecule and newly designed molecule based on in-silico study. The relationship between docking score and biological activity can also be established in the future.