Data-Driven Identification of Hydrogen Sulfide Scavengers.

Hydrogen sulfide (H2 S) is an important signaling molecule whose up- and down-regulation have specific biological consequences. Although significant advances in H2 S up-regulation, by the development of H2 S donors, have been achieved in recent years, precise H2 S down-regulation is still challenging. The lack of potent/specific inhibitors for H2 S-producing enzymes contributes to this problem. We expect the development of H2 S scavengers is an alternative approach to address this problem. Since chemical sensors and scavengers of H2 S share the same criteria, we constructed a H2 S sensor database, which summarizes key parameters of reported sensors. Data-driven analysis led to the selection of 30 potential compounds. Further evaluation of these compounds identified a group of promising scavengers, based on the sulfonyl azide template. The efficiency of these scavengers in in vitro and in vivo experiments was demonstrated.