Virtual screening of inhibitors for kynurenine formamidase of <em>Anopheles gambiae</em> (Diptera: Culicidae)
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ACTA ENTOMOLOGICA SINICA  2018, Vol. 61 Issue (1): 68-78    DOI: 10.16380/j.kcxb.2018.01.008
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Virtual screening of inhibitors for kynurenine formamidase of Anopheles gambiae (Diptera: Culicidae)
SONG Shuai-Bao1, AI Shang-Jie2, GUAN Huai1,*, HAN Qian1,*
 (1. Institute of Tropical Agriculture and Forestry, Hainan University, Haikou 570100, China; 2. College of Information Science & Technology, Hainan University, Haikou 570100, China)
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Abstract 【Aim】 To screen potential inhibitors targeting kynurenine formamidase (KFase) of Anopheles gambiae, which could be a candidate insecticide to reduce malaria transmission, by virtual screening. 【Methods】 Protein sequences homologous with KFase of An. gambiae were searched and downloaded from NCBI using BLASTP web server. Phylogenetic tree of homologous proteins was constructed by MEGA6 using maximum likelihood method. Homology modeling of KFase of An. gambiae was performed by SWISS-MODEL web server using KFase of Drosophila melanogaster (PDB ID: 4E14) as a template. The smallmolecule compounds were downloaded from ZINC database and then screened by the method of random forest. Docking analysis of the homology model and selected small molecule compounds was carried out, and the screening results were further validated using molecular dynamics simulation. 【Results】 Three small-molecule compounds, i.e., N-(2,4-diketo-1H-pyrimidin-6-yl)-2-fluoro-benzamide, 3-(4-fluorophenyl)-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylic acid, and N-(2-oxo-2, 3-dihydro-1H-imidazo[4, 5-b] pyridin-5-yl)-succinamic acid, have the lowest docking energy to KFase of An. gambiae with the affinity energy of -9.0, -8.7 and -8.9 kcal/mol, respectively. 【Conclusion】 The three smallmolecule compounds, i.e., N-(2,4-diketo-1H-pyrimidin-6-yl)-2-fluorobenzamide, 3-(4-fluorophenyl)-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylic acid, and N-(2-oxo-2, 3-dihydro-1H-imidazo[4, 5-b] pyridin-5-yl)succinamic acid, could be candidate competitive inhibitors of KFase of An. gambiae. Whether these compounds can be used as candidate mosquitocides needs further experimental validation.
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SONG Shuai-Bao
AI Shang-Jie
HAN Qian
Key wordsAnopheles gambiae   malaria   kynurenine formamidase   inhibitor   virtual screening   random forest   bioinformatics     
Cite this article:   
SONG Shuai-Bao,AI Shang-Jie,GUAN Huai et al. Virtual screening of inhibitors for kynurenine formamidase of Anopheles gambiae (Diptera: Culicidae)[J]. ACTA ENTOMOLOGICA SINICA, 2018, 61(1): 68-78.
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