|
KMID : 0545120220320040504
|
|
Journal of Microbiology and Biotechnology
2022 Volume.32 No. 4 p.504 ~ p.513
|
|
|
Discovery of Chitin Deacetylase Inhibitors through Structure-Based Virtual Screening and Biological Assays
|
|
Liu Yaodong
Ahmed Sibtain
Fang Yaowei
Chen Meng
An Jia
Yang Guang
Hou Xiaoyue
Lu Jing
Ye Qinwen
Zhu Rongjun
Liu Qitong
Liu Shu
|
|
|
Abstract
|
|
|
|
Chitin deacetylase (CDA) inhibitors were developed as novel antifungal agents because CDA participates in critical fungal physiological and metabolic processes and increases virulence in soilborne 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.
|
|
|
KEYWORD
|
|
|
Chitin deacetylase, enzyme inhibitor, virtual screening, biological assays
|
|
|
FullTexts / Linksout information
|
|
|
|
|
|
Listed journal information
|
|
  
|