Computational study on new natural compound agonists of stimulator of interferon genes (STING).

ABSTRACT:

Objective

This study aimed to screen lead compounds and medication candidates from drug library (ZINC database) which has potential agonist effect targeting STING protein.

Methods and materials

A series of computer-aided virtual screening techniques were utilized to identify potential agonists of STING. Structure-based screening using Libdock was carried out followed by ADME (absorption, distribution, metabolism, excretion) and toxicity prediction. Molecular docking was performed to demonstrate the binding affinity and mechanism between ligands and STING dimers. Molecular dynamic simulation was utilized to evaluate the stability of ligand-receptor complex. Finally, animal experiment was conducted to validate the effectiveness of selected compounds.

Results

Three novel

SUBMITTER: Zhong S 

PROVIDER: S-EPMC6532845 | biostudies-literature | 2019

REPOSITORIES: biostudies-literature