1st International and 10th National Iranian Conference on Bioinformatics
Home Accepted Papers
Discovery of novel small molecular ligands for TLR8 by computational methods
Paper ID : 1011-ICB10
Authors:
Farideh Sadeghkhani1, Sajjad Gharaghani *2, Zahra Hajihassan1
1Department of Life Science Engineering, Faculty of New Sciences & Technologies, University of Tehran, Tehran, Iran
2Second Unit-First Floor-No 65-Assad Alley- Parastar St -Piroozi Ave-
Abstract:
The TOLL-like receptor 8 (TLR8) is an endosomal protein expressed in some of the innate immune cells and involved in viral infections. however, many recent studies are available, to prove their role in forming anticancer responses. This study aimed at the virtual screening of a great number of compounds to detect ligands with appropriate pharmacological properties. with this purpose, PDB codes of TLR8 in complex with its agonists were studied and a pharmacophore model was designed for each of them by using the Pharmit webserver. In the next step, all compounds available in two great databases, ZINC and Pubchem were screened by these models. Afterward, several filters were applied to detect the ADME-Tox features by use of the FAF-Drugs4 server. Then all the output compounds were docked to the TLR8 receptor. Subsequently, the highest docking scores were prepared for Molecular Dynamics (MD) simulation with GROMOS43a1 energy field by GROMACS software in 20ns. The result demonstrated two compounds are great candidates for further pharmaceutical studies for discovering either antiviral or anticancer medicines in the future.
Keywords:
Toll-like receptor 8; Virtual screening, Docking; Molecular Dynamics Simulation
Status : Paper Accepted (Poster Presentation)