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( Yaodong Liu ),( Sibtain Ahmed ),( Yaowei Fang ),( Meng Chen ),( Jia An ),( Guang Yang ),( Xiaoyue Hou ),( Jing Lu ),( Qinwen Ye ),( Rongjun Zhu ),( Qitong Liu ),( Shu Liu ) 한국미생물생명공학회 2022 Journal of microbiology and biotechnology Vol.32 No.4
Chitin deacetylase (CDA) inhibitors were developed as novel antifungal agents because CDA participates in critical fungal physiological and metabolic processes and increases virulence in soil-borne fungal pathogens. However, few CDA inhibitors have been reported. In this study, 150 candidate CDA inhibitors were selected from the commercial Chemdiv compound library through structure-based virtual screening. The top-ranked 25 compounds were further evaluated for biological activity. The compound J075-4187 had an IC50 of 4.24 ± 0.16 μM for AnCDA. Molecular docking calculations predicted that compound J075-4187 binds to the amino acid residues, including active sites (H101, D48). Furthermore, compound J075-4187 inhibited food spoilage fungi and plant pathogenic fungi, with minimum inhibitory concentration (MIC) at 260 μg/ml and minimum fungicidal concentration (MFC) at 520 μg/ml. Therefore, compound J075-4187 is a good candidate for use in developing antifungal agents for fungi control.