Computational Simulations for Preventing Crystallin Aggregation in Space  Flights

Abstract

Cataracts are typically eye conditions in which there is clouding in the eye lens due to the clustering of crystallin protein. While cataracts typically develop slowly with age, astronauts are at increased risk due to accelerated protein aggregation from space radiation exposure. They may experience an accelerated onset of cataracts due to excessive exposure to space radiation. For future space exploration missions to be successful and for astronauts’ health, it is essential to understand and address cataract risk factors. Pre- venting the clumping of these proteins could be an effective way to prevent crystal formation and address the risk of cataracts. Therefore, it can be hypothesised that the crystallin protein consists of a particular binding site that promotes their attachment and crystal formation. The research uses computational simu- lations to recognize chemical compounds that prevent crystal formation by binding the crystallin protein. As predicted by Prankweb machine learning, molecular docking simulations show that only carnosine, sorbinil, and zopolrestat successfully bind to the druggable site. Crystallin–ligand interactions were an- alyzed using the PLIP web server. Lastly, the pharmaceutical properties of these ligands were elucidated from the SwissADME, which reveals that all three selected ligands exhibit low blood-brain barrier pene- tration as well as high gastrointestinal absorption. The current exploration will offer a possible solution to diminish the risk of cataracts in future space missions.