Discovery and optimization of novel plant activators through structure-based virtual screening

Abstract Due to the emergence of drug resistance, pesticide residue, and environmental contamination, it is important to develop novel eco-friendly strategies to protect plants. Among them, plant activators that can induce the plant immune systems to defend against the pathogens by plants themselves, well known for high efficiency, low toxicity, and no drug resistance, have gained more and more attention. With the wide application of computer-aided drug design, a novel approach called SHApe-FeaTure Similarity (SHAFTS) was used for virtual screening. Herein, we summarized the discovery and optimization of several novel plant activators through SHAFTS. The vast majority of the compounds exhibited excellent broad-spectrum induced resistance activity against tested diseases in vivo but no direct antimicrobial activity in vitro. Furthermore, some of them could induce the pathogenesis-related gene 1 (PR-1) and plant defensin 1.2 (PDF 1.2) expression at the transcriptional level in Arabidopsis.