Docking simulations of small molecule drugs based on the innate immune cGAS-STING signaling pathway

Yuyang Lin

doi:10.1117/12.3013001

8 January 2024 Docking simulations of small molecule drugs based on the innate immune cGAS-STING signaling pathway

Yuyang Lin

Proceedings Volume 12924, Third International Conference on Biological Engineering and Medical Science (ICBioMed2023); 129241N (2024) https://doi.org/10.1117/12.3013001
Event: 3rd International Conference on Biological Engineering and Medical Science (ICBioMed2023), 2023, ONLINE, United Kingdom

Abstract

The cGAS-STING signaling pathway, which is one of human innate immune signaling pathways, is responsible for the response to viral invasion or cellular damage, and abnormal and sustained activation of the signaling pathway may lead to the development of autoimmune diseases such as Aicardi-Goutieres syndrome (AGS) and systemic lupus erythematosus (SLE), thus demonstrating the importance of studying pathway inhibitors. In this study, the small molecule drugs were studied using computer-aided rigid docking simulation for some drugs with similar binding sites. Specifically, their affinity energy was compared according to Autodock's docking score and evaluated based on the simulation algorithm. The cGASSTING signaling pathway is a hot research topic, and this study is expected to contribute to the study of the structure of drug molecules in the future. PF-06928215 and Suramin, respectively, have better binding energy scores than U.521, G150, and X6, Compound S3 as ligand, and lower RMSD scores. However, there are still some problems with the current computer-aided drug design algorithms, and research needs to be continuously advanced to fit the real rules of the real world.

(2024) Published by SPIE. Downloading of the abstract is permitted for personal use only.

Citation Download Citation

Yuyang Lin "Docking simulations of small molecule drugs based on the innate immune cGAS-STING signaling pathway", Proc. SPIE 12924, Third International Conference on Biological Engineering and Medical Science (ICBioMed2023), 129241N (8 January 2024); https://doi.org/10.1117/12.3013001

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