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Data-Driven Identification of Hydrogen Sulfide Scavengers.

Hydrogen sulfide (H2S) is an important signalling molecule whose up- and down-regulation have specific biological consequences. Although significant advances in H2S up-regulation, via the development of H2S donors, have been achieved in recent years, precise H2S down-regulation in biological systems is still challenging. The lack of potent and specific inhibitors for H2S-producing enzymes contributes to this problem. We expect the development of H2S scavengers is an alternative approach to address this problem. Since H2S's chemical sensors and scavengers share almost the same criteria, we have constructed a H2S sensor database, which summarizes key parameters of all reported chemical sensors. Data-driven analysis led to the selection of 30 potential scavenger compounds. Further evaluation of these compounds identified a group of promising scavengers, based on the sulfonyl azide template. The efficiency of these scavengers in both in vitro and in vivo experiments was demonstrated.